| Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
| Author | dc.contributor.author | David, Jorge | es_CL |
| Author | dc.contributor.author | Guerra, Doris | es_CL |
| Admission date | dc.date.accessioned | 2010-06-17T20:38:10Z | |
| Available date | dc.date.available | 2010-06-17T20:38:10Z | |
| Publication date | dc.date.issued | 2010 | |
| Cita de ítem | dc.identifier.citation | Journal of Molecular Structure: THEOCHEM 943 (2010) 127–137 | en_US |
| Identifier | dc.identifier.other | doi:10.1016/j.theochem.2009.11.014 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119043 | |
| Abstract | dc.description.abstract | The Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical
framework for many empirical chemical concepts. In this work, the relation of some of the proposed
indexes with the thermodynamic and kinetic effects on a chemical reaction will be discussed. In
order to give a numerical support to the discussion, families of SN2 reactions and Diels–Alder reactions
have been studied. It is concluded that the theoretical proposed indexes represent neither thermodynamic
nor kinetic effects but a combination of both depending on the type of reaction. | en_US |
| Patrocinador | dc.description.sponsorship | Part of this work has been supported by Fondecyt, Grant
1080184, and by Universidad EAFIT, internal project number 103-
000093. | en_US |
| Lenguage | dc.language.iso | en | en_US |
| Keywords | dc.subject | DFT reactivity | en_US |
| Título | dc.title | Density functional based reactivity parameters: Thermodynamic or kinetic concepts? | en_US |
| Document type | dc.type | Artículo de revista | |
