Theoretical study of the electronic spectrum of binuclear gold(I) complexes

Author	dc.contributor.author	Mendizábal Emaldía, Fernando
Author	dc.contributor.author	Olea Azar, Claudio	es_CL
Admission date	dc.date.accessioned	2010-06-10T13:41:29Z
Available date	dc.date.available	2010-06-10T13:41:29Z
Publication date	dc.date.issued	2005-05-15
Cita de ítem	dc.identifier.citation	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 103 (1): 34-44	en_US
Identifier	dc.identifier.issn	0020-7608
Identifier	dc.identifier.uri	https://repositorio.uchile.cl/handle/2250/120989
Abstract	dc.description.abstract	The electronic structure and the spectroscopic properties of [Au-2(CS3)(2)](-2), [Au-2(pym-2-S)(2)] (pym = pyrimidethiolate), [Au-2(dpm)(2)](+2) (dpm = bis(diphosphino)methane) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrum of these binuclear gold(l) complexes was calculated by single excitation time-dependent (TD) method. All complexes showed a (1)(5d sigma* -> 6p sigma) transition associated with a metal-metal charge transfer, which is strongly interrelated with the gold-gold distance. Furthermore, we have calculated the frequency of the gold-gold vibration (nu(Au2)) on the above complexes. The values obtained are theoretically in agreement with experimental range.	en_US
Lenguage	dc.language.iso	en	en_US
Publisher	dc.publisher	JOHN WILEY & SONS INC	en_US
Keywords	dc.subject	Gold(I)	en_US
Título	dc.title	Theoretical study of the electronic spectrum of binuclear gold(I) complexes	en_US
Document type	dc.type	Artículo de revista