Theoretical studies on metal-metal interaction and luminescence of a dinuclear [AuS2PH2]2 complex

被引：3

作者：

Jiao, Yu-Qiu ^{[1
,2
]}

Lu, Gui-Wu ^{[1
,2
]}

Zhao, Kun ^{[1
]}

Chen, Yu ^{[2
]}

Lan, Jian-Hui ^{[3
]}

Shao, Chang-Jin ^{[1
]}

Wang, Ai-Jun ^{[1
]}

Zhang, Peng ^{[1
]}

Zhang, Wan-Song ^{[1
]}

Zhou, Guang-Gang ^{[1
]}

Yang, Zhen-Qing ^{[1
]}

Wang, Min ^{[1
]}

机构：

[1] China Univ Petr, Dept Math & Phys, Beijing 102249, Peoples R China

[2] China Univ Petr, Coll Chem Engn, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China

[3] Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 957卷 / 1-3期

关键词：

Excited state; Aurophilic interaction; Luminescent Au complex; BINUCLEAR GOLD(I) COMPLEXES; CLOSED-SHELL ATTRACTION; EFFECTIVE CORE POTENTIALS; EXCITED-STATE; MOLECULAR CALCULATIONS; AUROPHILIC ATTRACTION; YLIDE COMPLEXES; LIGANDS; EMISSION; AU;

D O I：

10.1016/j.theochem.2010.04.030

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ground- and excited-state structures of [AuS2PH2](2) are optimized by the MP2 and CIS methods, respectively. The calculated Au-Au distances of [AuS2PH2](2) indicate the presence of metallophilic attraction between the two Au atoms, which is weak in the ground state structure (Au-Au distance: 3.073 angstrom) but greatly enhanced in the lowest-energy triplet excited-state structure (Au-Au distance: 2.716 angstrom). On the basis of the MP2- and CIS-optimized structures, the TD-DFT method is employed to calculate the spectra of [AuS2PH2](2) and the results show that [AuS2PH2](2) possesses the (1.3)[d*(sigma)(Au)s(sigma)(Au)] lowest-energy excited states. In the luminescence, the Au-Au interaction plays a key role and the strong Au-Au interaction can result in a red shift to the visible region. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

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