| Author | dc.contributor.author | Domingo, Luis R. | es_CL |
| Author | dc.contributor.author | Sáez, José A. | es_CL |
| Author | dc.contributor.author | Domingo, Luis R. | es_CL |
| Admission date | dc.date.accessioned | 2008-05-14T14:03:53Z | |
| Available date | dc.date.available | 2008-05-14T14:03:53Z | |
| Publication date | dc.date.issued | 2007 | es_CL |
| Cita de ítem | dc.identifier.citation | CHEMICAL PHYSICS LETTERS Vol. 438 APR 20 2007 04/06/2008 341-345 | es_CL |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/118708 | |
| General note | dc.description | Publicación ISI | es_CL |
| Abstract | dc.description.abstract | The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ionization at the B3LYP/aug-cc-PVTZ level. The corresponding electrophilicity values are well correlated with those obtained from the HOMO and LUMO energies of the neutral molecules. The good linear correlation found between omega(I,A) and omega(H,L)(LBS), and between omega(H,L)(LBS) and omega(H,L)(SBS) allows to confirm the use of the easily available B3LYP/6-31G(*) HOMO and LUMO energies to obtain reasonable values of the global electrophilicity index of organic molecules. (c) 2007 Elsevier B.V. All rights reserved. | es_CL |
| Lenguage | dc.language.iso | en | es_CL |
| Keywords | dc.subject | DENSITY-FUNCTIONAL THEORY | es_CL |
| Area Temática | dc.subject.other | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | es_CL |
| Título | dc.title | A comparative analysis of the electrophilicity of organic molecules between the computed IPs and EAs and the HOMO and LUMO energies | es_CL |
| Document type | dc.type | Artículo de revista | |
