Ab initio Study on Luminescent Mechanism of [Au(PH3)]+ Complexes with Aryl and Alkynyl Ligands

Chem. J. Chinese Universities

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Ab initio Study on Luminescent Mechanism of [Au(PH₃)]⁺ Complexes with Aryl and Alkynyl Ligands

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 Mateirals Science, Heilongjiang University, Haerbin 150080, China

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

Abstract

Abstract: The structures of Au(I) complexes, H₃PAuC≡CPh(a), H₃Pau(C≡C-1,4-C₆H₄)Ph(b) and H₃PAu(C≡C-1,4-C₆H₄)C≡CPh(c) were optimized by the ab initio MP2 and CIS methods for the ground states and excited states, respectively. It was shown that the electron transitions weaken the bonding between Au and ligands. The lowest-energy phosphorescent emissions from A³A′→¹A′ were predicted at 530, 610, and 615 nm for complexes a—c, respectively, agreeing well with experimental data. The emissions were attributed to the p_π_*(Ph)→p_π(Ph) transition nature modified by the Au→C charge transfer(MLCT) and the Au(6p)→Au(5d) transition (MCCT). With the increase of conjugated lengths of complexes, the participation of Au(p) orbital decreases in the excited state. Consequently, the corresponding emission wavelength redshifts.

Key words: [Au(PH3)]+, Luminescent mechanism, ab initio study, Phosphorescence

CLC Number:

O641

TrendMD:

JIAO Yu-Qiu¹, PAN Qing-Jiang^1,2, ZHANG Hong-Xing¹*. Ab initio Study on Luminescent Mechanism of [Au(PH₃)]⁺ Complexes with Aryl and Alkynyl Ligands[J]. Chem. J. Chinese Universities, doi: .

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Ab initio Study on Luminescent Mechanism of [Au(PH₃)]⁺ Complexes with Aryl and Alkynyl Ligands

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