Ab Initio Molecular Orbital Calculation on Dinuclear Gold(Ⅰ) Complexes ——Metal Metal Interaction and Electronic Structure of Binuclear Gold(Ⅰ) Complexes with Bridging Bidentate Ligands

Chemical Research in Chinese Universities ›› 1997, Vol. 13 ›› Issue (2): 138-145.

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Ab Initio Molecular Orbital Calculation on Dinuclear Gold(Ⅰ) Complexes ——Metal Metal Interaction and Electronic Structure of Binuclear Gold(Ⅰ) Complexes with Bridging Bidentate Ligands

GUO Chun-xiao¹, Chi-Keung-Chan², Chi-Ming-Che²

1. Department of Chemistry, Jilin University, Changchun 130023;
2. Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong

Received:1997-02-26 Online:1997-04-24 Published:2011-08-17
Supported by:
Supported by the University of Hong Kong and the Hong Kong Research Grants Council.

Abstract

Abstract: The electronic structure and electronic absorption spectra of binuclear Au(Ⅰ) complexes with bidentate phophines and a bidentate ylid ligand have been studied using quasirelativistic pseudopotential ab initio calculations at the HF and MP2 levels by the LANL2DZ basis sets. The electronic properties of the spectral transition and Au(Ⅰ)—Au(Ⅰ) interaction were also discussed.

Key words: Gold binuclear complexes, Electronic structure, Electronic absorption spectra, LANL2DZ basis sets, Au(Ⅰ)—Au(Ⅰ) interaction

GUO Chun-xiao, Chi-Keung-Chan, Chi-Ming-Che . Ab Initio Molecular Orbital Calculation on Dinuclear Gold(Ⅰ) Complexes ——Metal Metal Interaction and Electronic Structure of Binuclear Gold(Ⅰ) Complexes with Bridging Bidentate Ligands[J]. Chemical Research in Chinese Universities, 1997, 13(2): 138-145.

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Ab Initio Molecular Orbital Calculation on Dinuclear Gold(Ⅰ) Complexes ——Metal Metal Interaction and Electronic Structure of Binuclear Gold(Ⅰ) Complexes with Bridging Bidentate Ligands

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