Theoretical insights on electron donor-acceptor interactions involving carbon dioxide
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Título: | Theoretical insights on electron donor-acceptor interactions involving carbon dioxide |
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Autor/es: | San-Fabián, Emilio | Ingrosso, Francesca | Lambert, Alexandrine | Bernal-Uruchurtu, Margarita I. | Ruiz-López, Manuel F. |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Electron donor-acceptor interactions | Carbon dioxide | Ab initio methods | Density functional theory | Dispersion energy |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 4-abr-2014 |
Editor: | Elsevier |
Cita bibliográfica: | Chemical Physics Letters. 2014, Accepted Manuscript, Available online 4 April 2014. doi:10.1016/j.cplett.2014.03.084 |
Resumen: | Electron donor-acceptor (EDA) interactions are widely involved in chemistry and their understanding is essential to design new technological applications in a variety of fields ranging from material sciences and chemical engineering to medicine. In this work, we study EDA complexes of carbon dioxide with ketones using several ab initio and Density Functional Theory methods. Energy contributions to the interaction energy have been analyzed in detail using both variational and perturbational treatments. Dispersion energy has been shown to play a key role in explaining the high stability of a non-conventional structure, which can roughly be described by a cooperative EDA interaction. |
URI: | http://hdl.handle.net/10045/36656 |
ISSN: | 0009-2614 (Print) | 1873-4448 (Online) |
DOI: | 10.1016/j.cplett.2014.03.084 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1016/j.cplett.2014.03.084 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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2014_San-Fabian_etal_ChemicalPhysicsLetters.pdf | Accepted Manuscript (acceso abierto) | 929,66 kB | Adobe PDF | Abrir Vista previa |
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