Theoretical Study of Excited States Properties of Phenyl Modified [Au(PH3)]+

Chem. J. Chinese Universities

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Theoretical Study of Excited States Properties of Phenyl Modified [Au(PH₃)]⁺

JIAO Yu-Qiu¹, PAN Qing-Jiang^1,2, ZHANG Hong-Xing¹*

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
2. School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China

Received:2005-06-02 Revised:1900-01-01 Online:2008-02-10 Published:2008-02-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: The structures in ground and lowest-energy triplet excited states for [Au(PH₃)]C₆H₅(a), 1,4-bi(AuPH₃)-C₆H4(b) and 1,3,5-ter(AuPH₃)-C₆H₃(c) were optimized by the MP2 and CIS methods, respectively. It was shown that the introduction of [Au(PH₃)]⁺ decreases the electron density around phenyl ring, which weakens the C—C bonding in the ring. The lowest-energy phosphorescences of a—c were predicted at 442.7, 461.3 and 428.9 nm by the CIS method, respectively. Comparison with that of benzene shows that the phosphorescent emissions of a—c exhibit the π*→π transition involved in the phenyl ring, accompanied by Au(6p)→Ph and Au(6p)→Au(5d) charge transfer transitions.

Key words: Excited state, Phosphorescence, Ab initio, Au(Ⅰ) complex

CLC Number:

O641

TrendMD:

JIAO Yu-Qiu¹, PAN Qing-Jiang^1,2, ZHANG Hong-Xing¹*. Theoretical Study of Excited States Properties of Phenyl Modified [Au(PH₃)]⁺[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study of Excited States Properties of Phenyl Modified [Au(PH₃)]⁺

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