Theoretical insights on electron donor-acceptor interactions involving carbon dioxide
Empreu sempre aquest identificador per citar o enllaçar aquest ítem
http://hdl.handle.net/10045/36656
Títol: | Theoretical insights on electron donor-acceptor interactions involving carbon dioxide |
---|---|
Autors: | San-Fabián, Emilio | Ingrosso, Francesca | Lambert, Alexandrine | Bernal-Uruchurtu, Margarita I. | Ruiz-López, Manuel F. |
Grups d'investigació o GITE: | Química Cuántica |
Centre, Departament o Servei: | Universidad de Alicante. Departamento de Química Física |
Paraules clau: | Electron donor-acceptor interactions | Carbon dioxide | Ab initio methods | Density functional theory | Dispersion energy |
Àrees de coneixement: | Química Física |
Data de publicació: | 4-d’abril-2014 |
Editor: | Elsevier |
Citació bibliogràfica: | Chemical Physics Letters. 2014, Accepted Manuscript, Available online 4 April 2014. doi:10.1016/j.cplett.2014.03.084 |
Resum: | 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 |
Tipus: | info:eu-repo/semantics/article |
Revisió científica: | si |
Versió de l'editor: | http://dx.doi.org/10.1016/j.cplett.2014.03.084 |
Apareix a la col·lecció: | INV - QC - Artículos de Revistas |
Arxius per aquest ítem:
Arxiu | Descripció | Tamany | Format | |
---|---|---|---|---|
2014_San-Fabian_etal_ChemicalPhysicsLetters.pdf | Accepted Manuscript (acceso abierto) | 929,66 kB | Adobe PDF | Obrir Vista prèvia |
Tots els documents dipositats a RUA estan protegits per drets d'autors. Alguns drets reservats.