Ab initio Studies on Spectroscopic Properties of Au(Ⅰ) Charge-transfer Complexes

Chem. J. Chinese Universities

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Ab initio Studies on Spectroscopic Properties of Au(Ⅰ) Charge-transfer Complexes

PAN Qing-Jiang¹, ZHOU Xin², ZHANG Hong-Xing², FU Hong-Gang¹

1. School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China;
2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2006-03-07 Revised:1900-01-01 Online:2007-02-10 Published:2007-02-10
Contact: FU Hong-Gang

Abstract

Abstract: The process of charge separation of transition metal charge-transfer complexes involves the conversion of photo-energy into electrical energy, closely related to their electronic structures. We explored thecharge-transfer properties of binuclear Au(Ⅰ) complexes, cis-[Au₂(SHCH₂PH₂)₂]²⁺(1), cis-[Au₂(SHCH₂S)₂](2) and cis-[Au₂(PH₂CH₂S)₂](3), using ab initio methods. Their Au(Ⅰ)—Au(Ⅰ) distances in the ground states at the MP2 level are 0.2972, 0.2888 and 0.2903 nm, respectively, indicating the weak attraction between the two Au atoms. Upon excitation, those of complexes 2 and 3 are shortened by ca. 0.016 nm whereas that of complex 1 only elongates ca. 0.002 nm. CIS calculations predict that the triplet excited states of complexes 1—3 give rise to 383, 463 and 422 nm lowest-energy emissions, respectively. These emissions are attributable to the metal-centered(MC) transition mixed with the intramolecular charge transfer(ICT), which significantly differs from the cases in the previous studied on [Au₂(SHCH₂SH)₂]²⁺, trans-[Au₂(SHCH₂PH₂)₂]²⁺ and [Au₂(PH₂CH₂PH₂)₂]²⁺.

Key words: Au(Ⅰ) complexes, Charge transfer, Excited state, Ab initio calculations

CLC Number:

O641

TrendMD:

PAN Qing-Jiang¹, ZHOU Xin², ZHANG Hong-Xing², FU Hong-Gang¹. Ab initio Studies on Spectroscopic Properties of Au(Ⅰ) Charge-transfer Complexes[J]. Chem. J. Chinese Universities, doi: .

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Ab initio Studies on Spectroscopic Properties of Au(Ⅰ) Charge-transfer Complexes

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