1
25
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https://riquim.fq.edu.uy/files/original/27d55b3c854f613d1cfe9e060c373444.pdf
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Dublin Core
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
Document
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Original Format
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PDF
Dublin Core
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Title
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<p><strong>Unexpected high yield of acrolein underlies the importance of the</strong><br /><strong>hydrogen-abstraction mechanism in photooxidation of allyl methyl</strong><br /><strong>sulfide (AMS).</strong></p>
Subject
The topic of the resource
AZUFRE
ACROLEINA
HIDROGENO
BIBLIOGRAFIA NACIONAL QUIMICA
2024
Abstract
A summary of the resource.
This work explores theoretically the gas phase oxidation of allyl methyl sulfide (AMS, H2C–– CHCH2SCH3) initiated by •OH radicals, focusing on the H-abstraction pathway at the M06-2X-D3/aug-cc-pVTZ and MN15/ aug-cc-pVTZ levels of theory (m06Tz and mn15Tz). The formation of a prereactive complex (PRC) is involved in H-abstraction processes with two potential directions of approach for the OH radical, denoted as “α” and “β”. The PRCs, demonstrate increased reactivity, primarily due to the interaction between the sulfur atoms and the hydroxyl hydrogen. A scheme for the H-abstraction mechanism that supports the experimentally identified products and predicts the formation of some S-containing low volatility products is proposed. The comparison of the potential energy surface (PES) between the double bond addition and H-abstraction paths in the AMS molecule shows that at the m06Tz level of theory, the H-abstraction on C3 and the addition to C1 have nearly the same profile of energy, while at the mn15Tz level, the minimum energy channel is the addition to C1. The theoretical rate coefficient for each reaction channel was calculated, considering the formation of a PRC prior to reaching the transition state of each channel and assuming thermal equilibrium between reactants and the PRC. The rate constants were calculated in a multi-TS/multi-conformer way at the SVECV-f12/m06Tz and SVECVf12/ mn15Tz levels of theory. The SVECV-f12 method is consistent in its predictions in both systems and exhibits only minor deviations from the experimental rate constants. Despite some specific differences due to the DFT method supporting the SVECV-f12 calculations, both methodologies predict a significant H-abstraction contribution in the AMS + OH gas phase reaction, which explains the high formation yield for acrolein determined experimentally.
Creator
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<strong>Cardona, Alejandro L.</strong>
<strong>Teruel, Mariano</strong>
<strong>Ventura, Oscar N.</strong>
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Chemosphere v. 354, 2024. -- e141693
Publisher
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Elsevier
Date
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2024
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
Format
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PDF
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11 p.
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Inglés
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Artículo
Identifier
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10.1016/j.chemosphere.2024.141693
Acroleína
Azufre
Hidrógeno
-
https://riquim.fq.edu.uy/files/original/8971209c6bb9125e60f04b181060d19d.pdf
c845c1000b6329c094a98acfecd6b7ea
https://riquim.fq.edu.uy/files/original/fc3d911c58d04e0b678d3d614a9ae6dd.jpg
b86c7627483bc2e133dedf4799dee8d8
Omeka Image File
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8
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3
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155
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116
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
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PDF
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Title
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<strong>Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis method</strong>
Subject
The topic of the resource
DISULFURO
PERSULFURO
GLUTATION
AZUFRE
BIBLIOGRAFIA NACIONAL QUIMICA
2023
Abstract
A summary of the resource.
It is well established that proteins and peptides can release sulfur under alkaline treatment, mainly through the β-elimination of disulfides with the concomitant formation of persulfides and dehydroalanine derivatives. In this study, we evaluated the formation of glutathione persulfide (GSSH/GSS- ) by exposure of glutathione disulfide (GSSG) to alkaline conditions. The kinetics of the reaction between GSSG and HO- was investigated by UV–Vis absorbance, reaction with 5,5′-dithio-bis-(2-nitrobenzoic acid) (DTNB), and cold cyanolysis, obtaining an apparent second-order rate constant of ~10-3 M-1 s -1 at 25 ◦C. The formation of GSSH and the dehydroalanine derivative was confirmed by HPLC and/or mass spectrometry. However, the mixtures did not equilibrate in a timescale of hours, and additional species, including thiol and diverse sulfane sulfur compounds were also formed, probably through further reactions of the persulfide. Cold cyanolysis is frequently used to quantify persulfides, since it measures sulfane sulfur. This method involves a step in which the sample to be analyzed is incubated with cyanide at alkaline pH. When cold cyanolysis was applied to samples containing GSSG, sulfane sulfur products that were not present in the original sample were measured. Thus, our results reveal the risk of overestimating the amount of sulfane sulfur compounds in samples that contain disulfides due to their decay to persulfides and other sulfane sulfur compounds at alkaline pH. Overall, our study highlights that the β-elimi nation of disulfides is a potential source of persulfides, although we do not recommend the preparation of GSSH from incubation of GSSG in alkali. Our study also highlights the importance of being cautious when doing and interpreting cold cyanolysis experiments.
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<a href="https://export.cvuy.uy/cv/?9f34ee6db8be562f9656bfc79906e7f3812527a7024a7ee12730d347af7c4857e73b3275ddd109e0b0f3f82cf56c77113c6f6423e6e533dcc0b77e1036c610a3" target="_blank"><strong>Benchoam, Dayana</strong></a>
<strong>Cuevasanta, Ernesto</strong>
<strong>Semelak, Jonathan A.</strong>
<strong>Mastrogiovanni, Mauricio</strong>
<strong>Estrin, Darío A.</strong>
<strong>Möller Rodríguez, Matías Nicolás</strong>
<strong>Alvarez, Beatriz</strong>
Source
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Free Radical Biology and Medicine v.207, 2023. -- pp. 63-71
Publisher
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Elsevier
Date
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2023
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
Format
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PDF
Extent
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9 p.
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Inglés
Type
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Artículo
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10.1016/j.freeradbiomed.2023.07.006
Azufre
Disulfuro
Glutatión
Persulfuro
-
https://riquim.fq.edu.uy/files/original/fdb97ea195899b2a341c1c39362084fa.pdf
310d4bac0675bb59e2ea5fb433ac39a0
https://riquim.fq.edu.uy/files/original/9d535771a79af2803335c87863edc795.jpg
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Omeka Image File
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IPTC Array
a:3:{s:7:"caption";s:95:"172 spine minimum. full size. Editor: Shawn/Katie JEM: Leslie
RTP: Brian Deever/Theresa Massey";s:6:"byline";s:15:"wardsdesign.com";s:11:"object_name";s:20:"joceah_v086i003.indd";}
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
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Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
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Title
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<strong>Isomerization and fragmentation reactions on the [C2SH4] potential energy surface: the metastable thione S-Methylide isomer.</strong>
Subject
The topic of the resource
AZUFRE
ISOMEROS
ENERGIA
DFT
REACCIONES QUIMICAS
ESTRUCTURA MOLECULAR
BIBLIOGRAFIA NACIONAL QUIMICA
2021
Abstract
A summary of the resource.
<p>Thione S-methylide, parent species of the thiocarbonyl ylide family, is a 1,3-dipolar species on the [C2SH4] potential energy surface, not so much studied as its isomers, thiirane, vinyl thiol, and thioacetaldehyde. The conrotatory ring-closure reaction toward thiirane was studied in the 90s, but no complete analysis of the potential energy surface is available. In this paper, we report a computational study of the reaction scheme linking all species. We employed several computational methods (density functional theory, CCSD(T) composite schemes, and CASSCF/CASPT2 multireference procedures) to find the best description of thione S-methylide, its isomers, and transition states. The barrier from thiirane to thione Smethylide amounts to 52.2 kcal mol−1 (against 17.6 kcal mol−1 for the direct one), explaining why thiocarbonyl ylides cannot be prepared from thiiranes. Conversion of thiirane to vinyl thiol implies a large barrier, supporting why the reaction has been observed only at high temperatures.<br />Fragmentations of thiirane to S(3P) or S(1D) and ethylene as well as decomposition to hydrogen sulfide plus acetylene were also explored. Triplet and singlet open-shell species were identified as intermediates in the fragmentations, with energies lower than the transition state between thiirane and vinyl thiol, explaining the preference of the latter at low temperatures.</p>
Creator
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<strong>Salta, Zoe</strong>
<strong>Segovia, Marcos E.</strong>
<a href="https://exportcvuy.anii.org.uy/cv/?9820276cf16af85d33b82163df7cb1c9c0b2ac718050062d216ef9983705ded94bd9fe0d6f77a4367a0b189c0dfbaf46eaf78ae3d8b36e38799312bcc9c3950f" target="_blank"><strong>Katz, Aline</strong></a>
<strong>Tasinato, Nicola</strong>
<strong>Barone, Vincenzo</strong>
<a href="https://exportcvuy.anii.org.uy/cv/?a7868d1a46654e7a04ba7167141502086fa0cfad8b13463f75d90af715685994bc8f3eafaad6f6d2f6647277c9782143df93695c8a7d8e14295323ca2e2847d3" target="_blank"><strong>Ventura, Oscar N.</strong></a>
Source
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Journal of Organic Chemistry, v. 86, n° 3, 2021. -- pp. 2941-2956.
Publisher
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<span>American Chemical Society</span>
Date
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2021
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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PDF
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<span id="docs-internal-guid-3ca65624-7fff-e3ab-ece7-020c300e85b8"><span>10.1021/acs.joc.0c02835 </span></span>
Azufre
DFT
Energía
Estructura Molecular
Isómeros
Reacciones químicas
-
https://riquim.fq.edu.uy/files/original/36de003d2b3ffea69419fa75a767a0ca.pdf
0ebebc2e46cd599f97051dd7aefd7031
https://riquim.fq.edu.uy/files/original/fa6c148dcc1efd8f7f51302c4bc4819f.gif
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8
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3
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150
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113
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
Dublin Core
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Title
A name given to the resource
<strong>Electronic and optical properties of sulfur and nitrogen doped graphene quantum dots : A theoretical study</strong>
Subject
The topic of the resource
QUIMICA CUANTICA
GRAFENO
AZUFRE
NITROGENO
BIBLIOGRAFIA NACIONAL QUIMICA
2019
Abstract
A summary of the resource.
Here we present a theoretical study based on density functional theory (DFT) of the electronic and optical properties of graphene quantum dots (GQDs) doped with sulfur and nitrogen atoms. Unlike the actual literature, which focusses mostly in the edge functionalization of GQDs, our report focusses on the effect of sulfur and nitrogen atomic dopants positioned at the center and near the edge of the GQD carbon backbone structure. According to formation energies, we evidence that doping is more favorable for nitrogen than sulfur, and that the near-edge doping is more favorable than center doping. Regarding the electronic properties, there is a clear shift to lower wavelength in the UV–Vis spectra when using the CAM-B3LYP exchange correlation functional, with respect to B3LYP functional for all the structures, showing a better concordance with experimental data. As a general trend, the major transition observed in the nitrogen doped system is situated at higher wavelength, while in the case of the sulfur doped system, the transition is located at lower wavelength when comparing with the undoped GQDs. This observation is also in good agreement with the experimental trend observed for nitrogen and sulfur-doped GQDs for which a redshift and blueshift in the UV–Vis absorption is typically observed respect to the undoped case, respectively. All of this justify the selected methodology for describing the electronic and optical properties of doped GQDs and provide additional insights to correlate with the optical properties observed experimentally.
Creator
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<strong>Mombrú, Dominique</strong>
<a title="Curriculum Vitae" href="https://exportcvuy.anii.org.uy/CvEstatico/?urlId=78facf0d0598ff2d59e7d90838f411b31afeb5a103be562009253ef1cc970564aee3fa56b166096dc30501ce91cad2f944cbf24dc7018b21d346c5edead388b2&formato=pdf&convocatoria=21" target="_self"><strong>Romero, Mariano</strong></a>
<a title="Curriculum Vitae" href="https://exportcvuy.anii.org.uy/CvEstatico/?urlId=2f2e59581473324400ee29ded741b9090cc25a893e73d02669ebfbc674c9e8b9b51bb30e2bca064dc7ebbd5c39aa3c844e86e507301e912aa1b0a5ae17423fa2&formato=pdf&convocatoria=21" target="_self"><strong>Faccio, Ricardo.</strong></a>
<a title="Curriculum Vitae" href="https://exportcvuy.anii.org.uy/pdf/?1b0a087e3c87093cbc890b5bf91c399442e82cecc6f88c2cf9bc2d893c994b60b23ca38b16378acce4a04af7b21e8aad8d2952e078de5c23f190942588f4006c" target="_self"><strong>Mombrú, Álvaro W.</strong></a>
Source
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Physica E: Low-dimensional Systems and Nanostructures v. 113, 2019. -- p. 130-136
Publisher
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Elsevier
Date
A point or period of time associated with an event in the lifecycle of the resource
2019
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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DOI: 10.1016/j.physe.2019.05.004
Azufre
Grafeno
Nitrógeno
Química cuántica
-
https://riquim.fq.edu.uy/files/original/7ef3aa084ab2bba5d6ab961cf1eee366.pdf
0ebebc2e46cd599f97051dd7aefd7031
https://riquim.fq.edu.uy/files/original/8bed1fb98bd20c65a1293ca4348b6ed2.jpg
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Omeka Image File
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3
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203
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153
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
Dublin Core
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Title
A name given to the resource
<strong>Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●)</strong>
Subject
The topic of the resource
SELENIO
AZUFRE
RADICALES
BIBLIOGRAFIA NACIONAL QUIMICA
2018
Abstract
A summary of the resource.
The formation of selenium species in some biological processes involves the generation of ionic and radical intermediates such as RSe●, RSe−, RSeO●, and RSeO−, among others. We performed a theoretical study of the possible mechanisms for the reaction of the two simplest Se radicals—the hydroselenyl (HSe●) and selenenic (HSeO●) radicals, in which the possible products, intermediates, and transition-state structures were investigated. Density functional theory (DFT) was applied at the B3LYP/6–311++G(3df,3pd) level and the Ahlrichs Coulomb fitting basis sets were employed with an effective core potential (ECP) for both Se atoms. The same procedure was used to calculate the electronic density. All calculations were also performed using the M06-2X functional, which describes weaker bonds better than B3LYP does. In the reaction of interest, the so-called CR complex (HSe····SeOH) is formed initially. After passing through the transition state TS1, cis-HSeSeOH is obtained as a product. If a low barrier is then overcome (passing through the transition state TS32), the trans-HSeSeOH species is obtained. The CR complex can also rearrange into the intermediate INT after overcoming the barrier presented by the transition state TS2. Additionally, the decomposition of INT to H2O and 1Se2 is possible through another transition state. This reaction is not included in this study. We also observed a second possible route for the conversion of INT to one of the HSeSeOH species; this route occurs through two pathways (with transition states TS31 and TS32). A comparison of some of the results with those obtained for sulfur analogs along the same pathways is also presented in this work.
Creator
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<strong>Vega Teijido, Mauricio Angel</strong>
<strong>Kieninger, Martina</strong>
<a title="Curriculum Vitae" href="https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&ved=2ahUKEwjO5a_q6r_mAhX1IbkGHWsNAxYQFjAAegQIBBAH&url=https%3A%2F%2Fexportcvuy.anii.org.uy%2FCvEstatico%2F%3FurlId%3Da7868d1a46654e7a04ba7167141502086fa0cfad8b13463f75d90af715685994bc8f3eafaad6f6d2f6647277c9782143df93695c8a7d8e14295323ca2e2847d3%26formato%3Dpdf%26convocatoria%3D21&usg=AOvVaw3DgPJlf--GOsjsu4KZ-hpA" target="_self"><strong>Ventura, Oscar N.</strong></a>
Source
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Journal of Molecular Modeling v. 24, no. 1, 2018. --p. 1-8 .--e3
Publisher
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Springer
Date
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2018
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Información sobre Derechos de Autor (Por favor lea este aviso antes de abrir los documentos u objetos) La legislación uruguaya protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006) ADVERTENCIA - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.
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Artículo
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DOI: 10.1007/s00894-017-3535-1
Azufre
Radicales
Selenio
-
https://riquim.fq.edu.uy/files/original/8577bc6df8c7784f5f8e87b49abf2f90.pdf
0ebebc2e46cd599f97051dd7aefd7031
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
Document
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Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
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Title
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<strong>Sulfur doping in multivacancy graphene systems.</strong>
Subject
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GRAFENO
AZUFRE
DFT
BIBLIOGRAFIA NACIONAL QUIMICA
2018
Abstract
A summary of the resource.
The conformational, magnetic and electronic study of one and two sulfur atoms doping on multivacancy graphene systems, using first principles calculations is presented. The location for the addition of the sulfur atoms is ruled by the presence of pentagonal figures in the optimized multivacancy graphene system or, in case of the absence of such figures, by the concave four membered structures in the vacancy. The electronic structure and the magnetism in these systems are strongly affected by the cancellation of dangling bonds due to the inclusion of sulfur atoms. Finally, it was possible to demonstrate that the inclusion of one and even a second sulfur atoms in the multivacancy graphene systems is favorable.
Creator
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<strong>Mombrú, Dominique</strong>
<a title="Curiculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=fc7cd71892b1a9968ee19230dafdbd01" target="_blank"><strong>Faccio, Ricardo.</strong></a>
<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=31ed37f6d0196c1ca18c1b4dfab6de76" target="_blank"><strong>Mombrú, Álvaro W.</strong></a>
Source
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Applied Surface Science v. 459,2018. -- p. 336-344
Publisher
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Elsevier
Date
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2018
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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DOI:10.1016/j.apsusc.2018.07.218
Azufre
DFT
Grafeno
-
https://riquim.fq.edu.uy/files/original/c8f65130bbd3886bb5dfe34231c38490.pdf
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
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Title
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<strong>Mono and dual doped monolayer graphene with aluminum, silicon, phosphorus and sulfur</strong>
Subject
The topic of the resource
ALUMINIO
FOSFORO
AZUFRE
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2016
Abstract
A summary of the resource.
Herein, we investigated the mono and dual doped graphene (DDG) systems that can be constructed when 2 carbon atoms are replaced by two 3p dopants: Al, Si, P or S. Although the latter elements have an atomic radius much larger than that of carbon, for most of the systems studied the dopants prefer to interact between themselves instead with the carbon atoms. The exception to this rule was graphene doped with 2 P atoms which favored a para disposition of the dopants. While in some cases like, SiSi, SS and SiP doped graphene the traditional ortho disposition of the dopants is preferred; for other systems like AlS or AlP DDG graphene, only one of the dopants fits in the graphene plane, while the other adopts a bridged structure. The most extreme case is PS DDG, for which the S atom is covalently bonded to P and no direct S-C bonding is observed. Analysis of the formation energies indicated that the use of two dopants is a useful procedure to reduce the formation energies of doped graphenes. HSE calculations showed that addition second dopant to the monodoped graphene systems does not increase the size of the band gaps. On the contrary, in all cases studied the gaps determined for the doped graphenes containing two dopants were smaller than those calculated when just one dopant is present. Morevoer, in some cases the addition of a second dopant restored the semimetallic character of graphene. Thus, care must be taken when it is postulated that a gap is opened by substitutional doping, since the presence and magnitude of the gaps completely depends on the concentration as well as the position of the dopants. Do you want to read the rest of this article? Request full-text
Creator
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<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A</strong></a>
Source
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Computational and Theoretical Chemistry v. 1097, 2016. -- p. 40-47
Publisher
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Elsevier
Date
A point or period of time associated with an event in the lifecycle of the resource
2016
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
Format
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PDF
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Inglés
Type
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Artículo
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DOI: 10.1016/j.comptc.2016.10.002
Aluminio
Azufre
Fósforo
Grafeno
-
https://riquim.fq.edu.uy/files/original/4e47810dbd7270551228502cde023a8b.pdf
47a04f8f934ca1a865868e503e4e507f
Dublin Core
The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/.
Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
Dublin Core
The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/.
Title
A name given to the resource
<strong>Separation of S-35, P-32 and C1-36 on aluminnia</strong>
Subject
The topic of the resource
QUIMICA ANALITICA
AZUFRE
CLORO
FOSFORO
ALUMINIO
BIBLIOGRAFIA NACIONAL QUIMICA
1961
Creator
An entity primarily responsible for making the resource
<strong>Milenkovic, S.</strong>
<strong>Dizda, R. Z.</strong>
<strong>Servian, J. L.</strong>
Source
A related resource from which the described resource is derived
Bulletin of the Boris Kidric Institute of Nuclear Sciences v. 12, 1961. -- p. 81
Date
A point or period of time associated with an event in the lifecycle of the resource
1961
Rights
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<p><strong>Información sobre Derechos de Autor</strong><br /> <br /> (Por favor lea este aviso antes de abrir los documentos u objetos)<br /> <br /> <strong>La legislación uruguaya</strong> protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes<br /> <br /> (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)<br /> <br /> <strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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PDF
Language
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Inglés
Type
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Artículo
Aluminio
Azufre
Cloro
Fósforo
Química analítica
-
https://riquim.fq.edu.uy/files/original/ccf8ec63de13afdd4c47f032146b097b.pdf
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Original Format
If the image is of an object, state the type of object, such as painting, sculpture, paper, photo, and additional data
PDF
Dublin Core
The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/.
Title
A name given to the resource
<strong>Geometrical isomerization of fatty acids with sulfur as a catalyst</strong>
Subject
The topic of the resource
ISOMERIZACIÓN
ACIDOS GRASOS
AZUFRE
CATALIZADORES
BIBLIOGRAFIA NACIONAL QUIMICA
URUGUAY
1990
Abstract
A summary of the resource.
The kinetics of the geometrical isomerization of oleic and palmitoleic acids both contained in U.S.P. oleic acid were studied. Sulfur powder was used as a catalyst. The methyl esters of fatty acids were analyzed by GLC with 15 OV-275 columns. The sulfur-catalyzed isomerization at 180 and 225 grC proceeds via two consecutive mechanisms. The position of equilibrium is reached by the second mechanism. For this at any particular initial concentration of sulfur |b the pseudo-first-order rate dependence on substrate for a reversible reaction holds. The full rate has been shown to be proportional to the initial sulfur concentration taken to the 1.2 power. The rate constants at both temperatures and the activation energies were calculated.
Creator
An entity primarily responsible for making the resource
<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=6586904caf76687142b8c1917494e201" target="_blank"><strong>Grompone, María Antonia</strong></a>
<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=a45884281519ca862cfb00e3c7485f16" target="_blank"><strong>Tancredi, Néstor</strong></a>
Source
A related resource from which the described resource is derived
Industrial & Engineering Chemistry Research v. 29, no. 8, 1990. -- p. 1627-1630
Publisher
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ACS
Date
A point or period of time associated with an event in the lifecycle of the resource
1990
Rights
Information about rights held in and over the resource
<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong> La legislación uruguaya protege el derecho de</strong> autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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PDF
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Inglès
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Artículo
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DOI: 10.1021/ie00104a008
Ácidos grasos
Azufre
Isomerización
-
https://riquim.fq.edu.uy/files/original/757ec98deddb318a3324e66c3ab10fb3.pdf
0ebebc2e46cd599f97051dd7aefd7031
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Omeka Image File
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Dublin Core
The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/.
Title
A name given to the resource
<strong>A New Class of Thioredoxin-Related Protein Able to Bind Iron-Sulfur Clusters</strong>
Subject
The topic of the resource
PROTEINAS
HIERRO
AZUFRE
TIORREDOXINA
2016
BIBLIOGRAFIA NACIONAL QUIMICA
Abstract
A summary of the resource.
Aims: Members of the thioredoxin (Trx) protein family participate mainly in redox pathways and have not been assocd. with<br />Fe/S binding, in contrast to some closely related glutaredoxins (Grxs). Cestode parasites possess an unusual diversity of<br />Trxs and Trx-related proteins with unexplored functions. In this study, we addressed the biochem. characterization of a new<br />class of Trx-related protein (IsTRP) and a classical monothiol Grx (EgGrx5) from the human pathogen Echinococcus<br />granulosus. Results: The dimeric form of IsTRP coordinates Fe S in a glutathione-independent manner; instead, Fe/S<br />binding relies on the CXXC motif conserved among Trxs. This novel binding mechanism allows holo-IsTRP to be highly<br />resistant to oxidn. IsTRP lacks canonical reductase activities. Mitochondrially targeted IsTRP aids growth of a Grx5 null<br />yeast strain. Similar complementation assays performed with EgGrx5 revealed functional conservation for class II Grxs,<br />despite the presence of nonconserved structural elements. IsTRP is a cestode lineage-specific protein highly expressed in<br />the gravid adult worm, which releases the infective stage crit. for dissemination. Innovation: IsTRP is the first member from<br />the Trx family to be reported to bind Fe/S. We disclose a novel mechanism of Fe/S coordination within the Trx folding unit,<br />which renders the cluster highly resistant to oxidn.-mediated disassembly. Conclusion: We demonstrate that IsTRP defines a<br />new protein family within the Trx superfamily, confirm the conservation of function for class II Grx from nonphylogenetically<br />related species, and highlight the versatility of the Trx folding unit to acquire Fe/S binding as a recurrent emergent function.<br />Antioxid. Redox Signal. 24, 205-216
Creator
An entity primarily responsible for making the resource
<strong>Bisio, H.</strong>
<strong>Bonilla, M</strong>
<strong>Manta, Bruno</strong>
<strong>Graña, M.</strong>
<strong>Salzman, V.</strong>
<strong>Aguilar, P. S.</strong>
<strong>Gladyshev, V. N.</strong>
<strong>Comini, M. A.</strong>
<a title="Curriculum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=8b2cacb0aafc512133624fa7b9bf174c" target="_self"><strong>Salinas, Gustavo</strong></a>
Source
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Antioxidants & Redox Signaling v. 24, no. 4, 2016. --p. 205-206
Publisher
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Mary Ann Liebert, Inc. publishers
Date
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2016
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho de autor</strong> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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-
https://riquim.fq.edu.uy/files/original/b307b3bcf895ba137782fcaac24a4a50.pdf
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Title
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Bibliografía Nacional Química
Description
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Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
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Departamento de Documentación y Biblioteca
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Title
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<strong>Density functinal investigation of atmospheric sulfur chemistry. II. The heat of formation of the XSO2 radicals X=H : CH3.</strong>
Subject
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AZUFRE
ATMOSFERA
BIBLIOGRAFIA NACIONAL QUIMICA
2001
QUIMICA ATMOSFERICA
Abstract
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The ΔfH0 (298 K) of HSO2 is estimated as through calculations using Dunning's basis sets up to cc-pV6Z and Pople's 6-311+G(3df,2p). This estimation differs from previous G2 calculations and from our own G3 result of −37.1 kcal/mol. Similarly, the ΔfH0 (298 K) CH3SO2 is estimated as −56.3 kcal/mol, in good agreement with Benson's prediction, −55.0 kcal/mol, and again in disagreement with the G2 value, −47.6 kcal/mol. Finally, we propose a revision of the enthalpy of formation of the CH3S radical. On the basis of the density functional theory (DFT) calculations, we propose a value of , slightly lower than the presently accepted value of .
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<a title="Curriculum" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24"><strong>Denis, Pablo A</strong></a>
<a title="Curriculum" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=40f23b501897bd535c01b6602f1ea346"><strong>Ventura, O.N</strong></a>
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Chemical Physics Letters v. 344, no. 1-2, 2001. -- p. 221-228
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Elsevier
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2001
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya</strong> protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes</p>
<p>(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<strong>ADVERTENCIA</strong> - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.
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doi:10.1016/S0009-2614(01)00684-4
Atmósfera
Azufre
-
https://riquim.fq.edu.uy/files/original/4d0be7d8ed16d8d61ba07a91a9e86b10.pdf
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
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Departamento de Documentación y Biblioteca
RIQUIM
Document
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Title
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<strong>Microdeterminación de azufre en compuestos orgánicos</strong>
Subject
The topic of the resource
QUÍMICA ANALÍTICA
MICRODETERMINACIÓN DE AZUFRE
AZUFRE
COMPUESTOS ORGANICOS
1962
BIBLIOGRAFÍA NACIONAL QUÍMICA
Creator
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<strong>Dittrich, S.</strong>
Source
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COR. v1, nº1, 1962. -- p. 27.
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Asociación de Estudiantes de Química
Date
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1962
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<h3>Derechos</h3>
<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya protege el derecho de autor</strong> sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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Papel
PDF
Language
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Español
Type
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Artículo
Azufre
Compuestos orgánicos
Microdeterminación de azufre
Química analítica
-
https://riquim.fq.edu.uy/files/original/0468028edc37c1f4373d1cca7dba04c2.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
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Title
A name given to the resource
<strong>High order correlation effects in the calculation of enthalpies of formation of sulfur compounds : CCSDT vs CCSD [T]</strong>
Subject
The topic of the resource
AZUFRE
COMPUESTOS
BIBLIOGRAFIA NACIONAL QUIMICA
Abstract
A summary of the resource.
The enthalpies of formation of 24 sulfur molecules have been calculated employing the CCSDT and CCSD[T] methodologies with Dunning correlation consistent basis sets. The observed tendency is that the CCSD[T] method overestimates the correlation energy when we compare it against the CCSDT method. The average CCSDT ) CCSD[T] difference is 0.42 kcal/mol with deviations larger than 1 kcal/mol for some molecules, such us SO2, SO3, SCO and CS2. This effect difficults the prediction of enthalpies of formation with chemical accuracy (�1 kcal/mol), since, CCSD[T] in general performs better than CCSDT in the calculation of enthalpies of formation. Regarding basis set dependency, we did not appreciate differences between the cc-pVTZ results and the aug-cc-pV(T+D)Z ones. The cc-pVTZ basis set is a good compromise between precision and computational cost.
Creator
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<strong>Denis, Pablo A.</strong>
Source
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Chemical Physics Letters v.382, no. 1-2, 2003. -- p.65-70
Publisher
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Elsevier
Date
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2003
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong> La legislación uruguaya protege el derecho</strong> de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA -</strong> La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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DOI:10.1016/j.cplett.2003.10.036
Azufre
Compuestos
-
https://riquim.fq.edu.uy/files/original/acd80581e40c16aab63bdacd70f69976.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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Title
A name given to the resource
Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Dublin Core
The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/.
Title
A name given to the resource
<strong>Theoretical investigation of Carbon-Sulfur triple bonds</strong>
Subject
The topic of the resource
AZUFRE
CARBON
CALCULOS AB INITIO
CALCULOS DE LA DENSIDAD
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
By means of first principle calculations we have investigated a set of molecules that are presumed to contain carbon–sulfur triple bonds, namely HCSOH, H3SCH, cis-FCSF, F3CCSF3, and F5SCSF3. For HCSOH, FCSF, and H3SCH we used the CCSD(T) methodology and the correlation-consistent basis sets. On the other hand, F3CCSF3 and F5SCSF3 were studied at the B3LYP, M06-2X, MP2, and G3 levels of theory. We found that none of these molecules display a carbon–sulfur adiabatic bond dissociation energy (ABDE) as strong as diatomic CS (170.5 kcalmol�1), or a diabatic bond dissociation energy (DBDE) larger than the one found in SCO (212.0 kcal mol�1), although the DBDE of FCSF comes quite close at 208.3 kcalmol�1. The CS ABDEs of F3CCSF3, F5SCSF3, and H3SCH are comparable to that of a single C�S bond. In contrast with the experimental results, F3CCSF3 and F5SCSF3 are predicted to be linear with C3v and Cs symmetry, respectively, at the B3LYP/6-311+GACHTUNGTRENUNG(3df,2p) level. MP2/6-311+GACHTUNGTRENUNG(2df,2p) calculations support the C3v symmetry for F3CCSF3, despite F5SCSF3 not having a perfect linear structure; the CSC angle is 174.68, which is nearly 208 larger than the experimental value. The analysis of the carbene structures of HCSOH and H3SCH revealed that they are not significant, because the triplet state is dissociative in these cases. However, for F3CCSF3 and F5SCSF3, the carbene triplet states lie 0.81 and 0.77 eV above the singlet state, respectively. In the same vein, our investigation supports the presence of a strong double bond for HCSOH. The conflicting evidence available for F3CCSF3 and F5SCSF3 makes it very difficult to determine the nature of the CS bonds. However, the bond dissociation energies and the singlet– triplet splittings clearly suggest that these compounds should be considered as masked sulfinylcarbenes. The analysis of the bond dissociation energies challenges the existence of a triple bond in these five molecules, but from a strictly thermodynamic standpoint, cis-FCSF is found to be the candidate most likely to exhibit triplebond character.
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=61cb9707d2f1b34e7a18f0e5255264e0" target="_blank"><strong>Iribarne, Federico</strong></a>
Source
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Chemistry European Journal v. 17, no. 6, 2011. -- p. 1979-1987
Publisher
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Wiley
Date
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2011
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya</strong> protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes</p>
<p>(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA</strong> - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
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PDF
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Inglés
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Artículo
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http://dx.doi.org/10.1002/chem.201002840
Azufre
Cálculos Ab initio
Cálculos de la densidad
Carbon
-
https://riquim.fq.edu.uy/files/original/e2fba13afb693cd7a0a36a3185346616.pdf
00856400ed20b3ff9ad90ff1d68f3dcc
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Title
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Bibliografía Nacional Química
Description
An account of the resource
Contiene la producción científica nacional de los profesionales químicos e investigadores, durante el período 1929 hasta la fecha.
Contributor
An entity responsible for making contributions to the resource
Departamento de Documentación y Biblioteca
RIQUIM
Document
A resource containing textual data. Note that facsimiles or images of texts are still of the genre text.
Dublin Core
The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/.
Title
A name given to the resource
<strong>Addition of sulfur radicals to fullereness</strong>
Subject
The topic of the resource
AZUFRE
NANOTECNOLOGIA COMPUTACIONAL
FULLERENOS
BIBLIOGRAFIA NACIONAL QUIMICA
2011
Abstract
A summary of the resource.
The addition of oxygen-centered radicals to fullerenes has been intensively studied due to their role in cell protection against against hydrogen peroxide induced oxidative damage. However, the analogous reaction of sulfur-centered radicals has been largely overlooked. Herein, we investigate the addition of S-centered radicals to C50, C60, C70, and C100 fullerenes by means of DFT calculations. The radicals assayed were: S, SH, SCH3, SCH2CH3, SC6H5, SCH2C6H5, and the open-disulfide SCH2CH2CH2CH2S. Sulfur, the most reactive species, prefers to be attached to a 66- bond of C60 with a binding energy (Ebind) of 2.4 eV. For the SR radicals the electronic binding energies to C60 are 0.77, 0.74, 0.58, 0.67, and 0.35 eV for SH, SCH3, SCH2CH3, SCH2C6H5, and SC6H5, respectively. The reactivity of C60 toward SR radicals can be increased by lithium doping. For Li@C60, the Ebind is increased by 0.65 eV with respect to C60, but only by 0.33 eV for the exohedral doping. Fullerenes act like free radical sponges. Indeed, the C60-SR Ebind can be duplicated if two radicals are added in ortho or para positions. The enhanced reactivity because of multiple additions is mostly a local effect, although the addition of one radical makes the whole cage more reactive. Therefore, as observed for hydroxylated fullerenes, they should protect cells from oxidative damage. However, the thiolated fullerenes have one advantage, they can be easily attached to gold nanoparticles. For the addition on pentagon junctions smaller fullerenes like C50 are more reactive than C60. Interestingly, C70 is as reactive as C60, even for the addition on the equatorial belt. For larger fullerenes like C100, reactivity decreases for the carbon atoms belonging to hexagon junctions. VC 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 4266–4275, 2011
Creator
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<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=330eeda61de9937431a7182c44a5ee24" target="_blank"><strong>Denis, Pablo A.</strong></a>
<a title="Currículum Vitae" href="http://buscadores.anii.org.uy/buscador_sni/exportador/ExportarPdf?hash=61cb9707d2f1b34e7a18f0e5255264e0" target="_blank"><strong>Iribarne Restuccia, Federico Pablo</strong></a>
Source
A related resource from which the described resource is derived
International Journal of Quantum Chemistry v. 111, no. 5, 2011. -- p. 4266-4275
Publisher
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Wiley
Date
A point or period of time associated with an event in the lifecycle of the resource
2011
Rights
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<p><strong>Información sobre Derechos de Autor</strong></p>
<p>(Por favor lea este aviso antes de abrir los documentos u objetos)</p>
<p><strong>La legislación uruguaya</strong> protege el derecho de autor sobre toda creación literaria, científica o artística, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeción a lo establecido por el derecho común y las siguientes leyes</p>
<p>(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)</p>
<p><strong>ADVERTENCIA</strong> - La consulta de este documento queda condicionada a la aceptación de las siguientes condiciones de uso: Este documento es únicamente para usos privados enmarcados en actividades de investigación y docencia. No se autoriza su reproducción con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilización o cita de partes debe indicarse el nombre de la persona autora.</p>
<p> </p>
<p> </p>
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PDF
Language
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Inglés
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Artículo
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DOI: 10.1002/qua.22940
Azufre
Fullerenos
Nanotecnología Computacional