Author | dc.contributor.author | Mendizábal Emaldía, Fernando | |
Author | dc.contributor.author | Zapata Torres, Gerald Amilcar | es_CL |
Author | dc.contributor.author | Olea Azar, Claudio | es_CL |
Admission date | dc.date.accessioned | 2007-06-04T15:57:07Z | |
Available date | dc.date.available | 2007-06-04T15:57:07Z | |
Publication date | dc.date.issued | 2003-11-28 | |
Cita de ítem | dc.identifier.citation | CHEMICAL PHYSICS LETTERS 382 (1-2): 92-99 NOV 28 2003 | en |
Identifier | dc.identifier.issn | 0009-2614 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/118639 | |
Abstract | dc.description.abstract | We have carried out an ab initio study designed to shed some light on the aurophilic attractions between Au(I) and Au(III) in the [PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (where R = -H, -CH3; L = -H, -CH3) model. Calculations carried out at the MP2 level revealed important facts such as the presence of an intramolecular aurophilic interaction in the cis-complexes that stabilizes them with respect to the trans-isomers. Using two additional models to study the intermolecular interaction between Au(1) and Au(111) we were able to estimate an interaction energy between 21 and 25 kJ mol(-1) at the MP2 level of calculation. | en |
Lenguage | dc.language.iso | en | en |
Publisher | dc.publisher | ELSEVIER | en |
Keywords | dc.subject | CLOSED-SHELL ATTRACTION | en |
Título | dc.title | Theoretical study of the d(10)-d(8) interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (R = -H -CH3; L = -H, -CH3) systems | en |
Document type | dc.type | Artículo de revista | |