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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
RIQUIM
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PDF
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Title
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<strong>From chain- to graphene-like hydroxyl-terminated (ZnO)n clusters with n≤6 obtained via zinc dimethoxide Hydrolysis and Condensation: ab initio structural, electronic, vibrational and optical properties calculations </strong>
Subject
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GRAFENOS
ZINC
NANOESTRUCTURAS
BIBLIOGRAFIA NACIONAL QUIMICA
2021
Abstract
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<p>Recent reports are focusing on the structural evolution from the<br />atomic-scale and also at the expenses of alkyl zinc alkoxide<br />precursors towards (ZnO)n clusters and nanostructures with<br />different interesting motifs, but still not much is known about<br />their electronic properties. In this manuscript, we present a<br />theoretical study using DFT and TD-DFT methodologies on the<br />hydrolysis and condensation of zinc dimethoxide precursor in<br />its monomeric, dimeric and trimeric forms towards thermodynamically stable hydroxyl-terminated (ZnO)n clusters with novel chain- and graphene-like fashions. For all cases, distinct vibrational and optical spectra features were assigned evidencing a global monotonic decrease in the opto-electronic gap with increasing oligomerization and cyclization stages. In addition, the electron-affinity of all clusters was also observed to be enhanced with increasing oligomerization and cyclization<br />stages and the electronic charge localization in -e charged<br />clusters was observed to be strongly related to the presence of<br />zinc-oxo subunits and other particular structural features. Our<br />calculations also indicate that the stabilization through hydroxyl<br />termination of both chain- and graphene-like ZnO clusters not<br />only could be a promising driving force to obtain larger atomicscale 1D and 2D nanostructures but also envisage interesting properties, particularly as electronic acceptor materials for energy applications.</p>
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<strong>Romero, Mariano</strong>
<strong>Mombrú, Dominique</strong>
<strong>Pignanelli, Fernando</strong>
<strong>Faccio, Ricardo</strong>
<strong>Mombrú, Álvaro W.</strong>
Source
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ChemPhysChem, v. 22, n° 9, 2021. -- pp. 849-863.
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<span>Editorial Union of Chemical Societies</span>
Date
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2021
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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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<span id="docs-internal-guid-b3e33ab9-7fff-494f-bce3-854ce7189ca2"><span>10.1002/cphc.202100054 </span></span>
Grafenos
Nanoestructuras
Zinc
-
https://riquim.fq.edu.uy/files/original/d4f11e33d1209bba62867dc01ceb2a32.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
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Title
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<strong>Are [6+4] Cycloadditions onto Graphene Possible?</strong>
Subject
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GRAFENOS
Abstract
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Herein, we have studied the feasibility of [6+4] cycloadditions onto graphene by means of first principle calculations. In the case of perfect graphene we were unable to find a stable cycloaddition product when tropone was used as 6 π electron system. However, the reaction with tropone can be attained when the graphene sheet is modified by the presence of functional groups such as hydrogen atoms or epoxy groups. In the same line, dopants were found to favor the accomplishment of [6+4] cycloadditions. In the best scenario, for heavily hydrogenated sheets or Si doped graphene, the reactions were highly exergonic, proceed without barrier and were preferred over the [4+2] path. With regards to edges, for saturated armchair edges the reaction was endergonic but possible since a stable [6+4] cycloaddition product could be found whereas for bare armchair edges the reaction proceeds smoothly. We propose that [6+4] cycloadditions can be used as a new approach towards the selective functionalization of graphene.
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<a title="Curiculum 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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ChemistrySelect v. 2, no. 29, 2017. -- p. 9620-9623
Publisher
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Wiley
Date
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2017
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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Inglès
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Artículo
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DOI: 10.1002/slct.201702191
Grafenos
-
https://riquim.fq.edu.uy/files/original/50086c3a889bc70bc8dc5be51022c8f5.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
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PDF
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Title
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<strong>Cycloaddition Reactions between Graphene and Fluorinated Maleimides</strong>
Subject
The topic of the resource
GRAFENO
MALEIMIDES
BIBLIOGRAFIA NACIONAL QUIMICA
2017
Abstract
A summary of the resource.
Herein, we studied [2 + 2] and [4 + 2] cycloaddition reactions between maleimides and free-standing graphene, epitaxial graphene, and graphene deposited over hydrogen terminated SiC. These reactions are strongly endergonic with a ΔGtoluene°298 close to 73 kcal/mol. The inclusion of solvent effects revealed that the reaction became even less favorable in condensed phase as compared with the gas phase process. For epitaxial graphene or graphene deposited on top of hydrogen terminated SiC, we found that the substrate has a small influence over the cycloaddition reaction energies. In effect, they were strongly endergonic much like the case of free-standing graphene. Although the fluorinated maleimides used in recent experiments proved to be more reactive than tetracyanoethylene and maleic anhydride, their cycloaddition reactions with graphene are still strongly endergonic. However, our calculations indicated that these reactions are more likely to occur on the buffer layer of epitaxial graphene.
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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>
<a title="Curriculum 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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The Journal of Physical Chemistry C v. 121, 2017.-- p. 13218-13222
Publisher
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ACS
Date
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2017
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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Artículo
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DOI: 10.1021/acs.jpcc.7b03413
Grafenos
Maleimides
-
https://riquim.fq.edu.uy/files/original/896afcc5ec9e6a900b565e15772ced1e.pdf
e178036d9674f251826713e8851bbff2
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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>Strong N-Doped Graphene : The Case of 4-(1,3-Dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI)</strong>
Subject
The topic of the resource
GRAFENOS
BIBLIOGRAFIA NACIONAL QUIMICA
2015
Abstract
A summary of the resource.
By means of first principle calculations, we investigated the effects of the adsorption of the strong n-type dopant 4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI) onto graphene. The adsorption of radical N-DMBI (R-N-DMBI) occurs with large adsorption energy (Eads) of 44.4 kcal/mol and induces a metallic character on graphene by shifting the Dirac point 0.6 eV below the Fermi level. The charge received by graphene can be almost completely removed and thus the metallic character may be inhibited if 2,3,5,6-tetrafluoro-7,7,8,8-tetra-cyanoquinodimethane (F4-TCNQ) is simultaneously adsorbed on any side of graphene. In effect, by doing so, the semimetallic character is recovered or a tiny gap is opened. When F4-TCNQ and radical N-DMBI are adsorbed on the same side, the molecules are strongly held together thanks to the hydrogen bond formed between the fluorine atoms of F4-TCNQ and the H of R-N-DMBI. In this case, the Eads is over 120 kcal/mol, per F4-TCNQ/R-N-DMBI pair. When the latter two molecules are adsorbed on opposite sides, the Eads is 87.6 kcal/mol. This value is more than 30 kcal/mol smaller than that computed when they are adsorbed on the same side, even though it is nearly 10 kcal/mol larger than the sum of the Eads of isolated F4-TCNQ and R-N-DMBI. In this case, graphene behaves as a medium that transfers electrons from R-N-DMBI to F4-TCNQ, without having the molecules in direct contact. We see a strong synergic interaction that increases the Eads when an electron donating molecule is combined with an electron withdrawing one. R-N-DMBI has a profound influence on the reactivity of graphene. Bond energies between the graphene surface and H, F, and OH radicals increased when R-N-DMBI is adsorbed, but the addition of these radicals destroys the metallic character of the graphene-R-N-DMBI complex and band gaps in the range of 0.2–0.4 eV are opened. These results show that the radical N-DMBI alters the chemistry and electronic properties of graphene to an extent, which rivals the most popular molecules and substrates used in the noncovalent chemistry of graphene.
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="Curriculum 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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Journal of Physical Chemistry C v. 119, no. 27, 2015. -- p. 15103-15111
Publisher
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ACS
Date
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2015
Rights
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<p align="LEFT"><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 style="margin-bottom: 0cm;"><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><br /><br /></p>
Format
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PDF
Language
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Inglés
Type
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Artículo
Identifier
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DOI: 10.1021/acs.jpcc.5b01683
Grafenos