Journal of Molecular Modeling

, Volume 19, Issue 5, pp 1973–1979 | Cite as

Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L = C6F6,Ag+) complexes

Original Paper
First Online:
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Accepted:

Abstract

The electronic structure and spectroscopic properties of [Au3(μ-C(OEt) = NC6H4CH3)3]n-(C6F6)m and [Au3(μ-C2,N3-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.

Keywords

Electronic spectra Secondary interaction Trigold(I) 
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Notes

Acknowledgments

This research was financed by Fondo Nacional de Ciencia y Tecnología (FONDECYT) under Project 1100162 (Conicyt-Chile), Project Millennium P07-006-F, and Basal Financing Program Comisión Nacional de Ciencia y Tecnología (CONICYT)-FB0807 (Centro de Nanociencia y Nanotecnología, CEDENNA).

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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  1. 1.Departamento de Química, Facultad de CienciasUniversidad de ChileSantiagoChile
  2. 2.Center for the Development of Nanoscience and Nanotechnology, CEDENNASantiagoChile

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