Theoretical study on electronic spectra and aurophilic attraction in [Au-3(MeN=COMe)(3)](n) (n-1-4) complexes

Author	dc.contributor.author	Mendizábal Emaldía, Fernando
Author	dc.contributor.author	Aguilera, Benjamín	es_CL
Author	dc.contributor.author	Olea Azar, Claudio	es_CL
Admission date	dc.date.accessioned	2010-06-10T14:08:39Z
Available date	dc.date.available	2010-06-10T14:08:39Z
Publication date	dc.date.issued	2007-10-25
Cita de ítem	dc.identifier.citation	CHEMICAL PHYSICS LETTERS 447 (4-6): 345-351	en_US
Identifier	dc.identifier.issn	0009-2614
Identifier	dc.identifier.uri	https://repositorio.uchile.cl/handle/2250/120993
Abstract	dc.description.abstract	The aurophilic attraction and the spectroscopic properties of [AU(3)(MeN=COMe)(3)](n) (n = 1-4) were studied at the MP2 and density functional theory (B3LYP and PBE) levels. Theoretical calculations at the MP2 level are in agreement with experimental geometries and aurophilic attraction, and to a lower extent for PBE. The absorption spectra of these gold(l) complexes were calculated by the singleexcitation time-dependent (TD) density functional method. All complexes showed MMCT and MLCT transitions interrelated with the gold-gold intermolecular distance. The values obtained at the PBE level are in agreement with the experimental range.	en_US
Lenguage	dc.language.iso	en	en_US
Publisher	dc.publisher	ELSEVIER SCIENCE BV	en_US
Keywords	dc.subject	BINUCLEAR GOLD(I) COMPLEXES	en_US
Título	dc.title	Theoretical study on electronic spectra and aurophilic attraction in [Au-3(MeN=COMe)(3)](n) (n-1-4) complexes	en_US
Document type	dc.type	Artículo de revista