1 25 1 https://riquim.fq.edu.uy/files/original/b0142b8bbbca8dd7cb98c4acd0613391.pdf bb32ed91dcc2e03e20e725684d26e688 https://riquim.fq.edu.uy/files/original/dcdfcf78ca530ce0544672b8f60ba874.PNG c46ee0230864630df97f519be1ed8cbc Omeka Image File The metadata element set that was included in the `files_images` table in previous versions of Omeka. These elements are common to all image files. Bit Depth 8 Height 200 Width 148 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>Proton-transfer reactions of Re(II)-nitrosyl complexes: Potentiometric studies, DFT and TD-DFT calculations</strong> Subject The topic of the resource REACCIONES DE TRANSFERENCIA DE PROTONES PROTONES POTENCIOMETRIA DFT TEORIA FUNCIONAL DE LA DENSIDAD TD-DFT TEORIA FUNCIONAL DE LA DENSIDAD TIEMPO DEPENDIENTE BIBLIOGRAFIA NACIONAL QUIMICA 2022 Abstract A summary of the resource. In the present work, we investigated the proton-transfer reactions of Re(II)-nitrosyl complexes bearing halides and nicotinic acid (Hnic) or 6,6́-dinicotinic acid (H2dinic) trans-coordinated to the core {ReNO}3+ by potentiometry and UV - Vis absorption spectroscopy in a mixture DMSO:H2O (1:1; v:v). The presence of Hnic and H2dinic in title complexes promotes a marked decrease in the acidity (higher pK values) compared to the noncoordinated pyridine-derived ligands. The UV - Vis measurements indicate that the absorption spectra of complexes do not show any dependence on the acidity of the medium and the number of non-coordinated carboxylic units. Time-dependent Density Functional Theory (TD-DFT) calculations are performed to understand the optical properties of complexes and their response upon deprotonation. TD-DFT studies are conducted with PBE1PBE in combination with LANL2TZ on rhenium and 6&ndash;311++G(d,p) on non-metal atoms within the CPCM approach. This methodology shows a reasonable match between the measured and simulated spectra keeping the computational cost low. The nature of all absorption bands is ascribed to a ligand-metal-to-ligandmetal charge transfer (LMLMCT), in which negligible contribution from carboxylic units is detected. Creator An entity primarily responsible for making the resource <strong>Soca Rosas, Karolina</strong><br /><br /> <strong>Torres, Julia</strong><br /><br /> <strong>Pacheco, Mario</strong><br /><br /> <strong>Ramos , Juan</strong><br /><br /> <strong>Gancheff, Jorge S.</strong> Source A related resource from which the described resource is derived Results in Chemistry v.4, 2022. -- e100455 Publisher An entity responsible for making the resource available Elsevier Date A point or period of time associated with an event in the lifecycle of the resource 2022 Rights Information about rights held in and over the resource <p dir="ltr"><strong>Informaci&oacute;n sobre Derechos de Autor</strong></p> <p dir="ltr">(Por favor lea este aviso antes de abrir los documentos u objetos)</p> <p dir="ltr"><strong>La legislaci&oacute;n uruguaya protege el derecho de autor</strong>&nbsp;sobre toda creaci&oacute;n literaria, cient&iacute;fica o art&iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&oacute;n a lo establecido por el derecho com&uacute;n 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> <span id="docs-internal-guid-9d2103f7-7fff-c813-00c7-2528fd4891ff"><strong>ADVERTENCIA:</strong>&nbsp;La consulta de este documento queda condicionada a la aceptaci&oacute;n de las siguientes condiciones de uso: Este documento es &uacute;nicamente para usos privados enmarcados en actividades de investigaci&oacute;n y docencia. No se autoriza su reproducci&oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&oacute;n o cita de partes debe indicarse el nombre de la persona autora.</span> Format The file format, physical medium, or dimensions of the resource PDF Extent The size or duration of the resource. 9 p. Language A language of the resource Ingl&eacute;s Type The nature or genre of the resource Art&iacute;culo Identifier An unambiguous reference to the resource within a given context 10.1016/j.rechem.2022.100455 DFT Potenciometría Protones Reacciones de transferencia de protones TD-DFT Teoría funcional de la densidad Teoría funcional de la densidad tiempo dependiente