title: Theoretical study on electronic spectra and interaction in [Au3]-L-[Au 3] (L = C6F6,Ag+) complexes.
abstract: The electronic structure and spectroscopic properties of [Au3(μ-C(OEt) = NC6H4CH3)3]n-(C6F6)m and [Au3(μ-C(2),N(3)-bzim)3]n-(Ag(+))m were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au3] cluster and L (C6F6, Ag(+)) was analyzed. Grimme's dispersion correction is used for those functionals. Weak π-interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag(+), an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra.
authors.affiliation: Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. hagua@uchile.cl
authors.forename: Fernando
authors.initials: F
authors.lastname: Mendizabal
authors.forename: Richard
authors.initials: R
authors.lastname: Salazar