Theoretical study on the electronic spectrum of [M(CN)(2)](n)(-n) (M = Au(I), Ag(I); n=1-3) complexes

Author	dc.contributor.author	Mendizábal Emaldía, Fernando
Author	dc.contributor.author	Olea Azar, Claudio	es_CL
Author	dc.contributor.author	Briones, Rodolfo	es_CL
Admission date	dc.date.accessioned	2010-06-10T14:02:13Z
Available date	dc.date.available	2010-06-10T14:02:13Z
Publication date	dc.date.issued	2006-05-30
Cita de ítem	dc.identifier.citation	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 764 (1-3): 187-194	en_US
Identifier	dc.identifier.issn	0166-1280
Identifier	dc.identifier.uri	https://repositorio.uchile.cl/handle/2250/120992
Abstract	dc.description.abstract	The electronic structure and the spectroscopic properties of [M(CN)(2)](n)(-n), (M = Au(I), Ag(I); n = 1-3) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrums in these complexes were calculated by single excitation time-dependent (TD) method. The di- and trinuclear models shown a (1)(nd sigma* -> (n + 1)p sigma) transition associated with a metal-metal charge transfer, which is strongly interrelated with the gold-gold and silver-silver contacts. The values obtained 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	Gold(I)	en_US
Título	dc.title	Theoretical study on the electronic spectrum of [M(CN)(2)](n)(-n) (M = Au(I), Ag(I); n=1-3) complexes	en_US
Document type	dc.type	Artículo de revista