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

Mendizabal, F; Aguilera B.; Olea Azar C.

Abstract

The aurophilic attraction and the spectroscopic properties of [Au3 (MeN {double bond, long} COMe)3]n (n = 1 s(-) 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(I) complexes were calculated by the single-excitation 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. © 2007 Elsevier B.V. All rights reserved.

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Título según WOS: Theoretical study on electronic spectra and aurophilic attraction in [Au-3(MeN=COMe)(3)](n) (n-1-4) complexes
Título según SCOPUS: Theoretical study on electronic spectra and aurophilic attraction in [Au3 (MeN {double bond, long} COMe)3]n (n = 1 s(-) 4) complexes
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 447
Número: 04-jun
Editorial: Elsevier
Fecha de publicación: 2007
Página de inicio: 345
Página final: 351
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0009261407012390
DOI:

10.1016/j.cplett.2007.09.016

Notas: ISI, SCOPUS