Density functional study of aurophilic interaction in [X(AuPH3)2+]2 (X = F, Cl, Br, I)

被引：10

作者：

Fang, Hua ^{[1
]}

Zhang, Xiao-Gang ^{[1
]}

Wang, Shu-Guang ^{[2
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Coll Mat Sci & Technol, Nanjing 210016, Peoples R China

[2] Shanghai Jiao Tong Univ, Sch Chem & Chem Technol, Shanghai 200240, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 27期

基金：

中国博士后科学基金;

关键词：

CLOSED-SHELL ATTRACTION; ORDER REGULAR APPROXIMATION; TRANSITION-STATE METHOD; FOCK-SLATER METHOD; BOND ORDER; ELECTRONIC-STRUCTURE; INORGANIC-CHEMISTRY; BINUCLEAR COMPLEXES; GOLD(I) COMPLEXES; DATABASE ANALYSIS;

D O I：

10.1039/b821546d

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：

Several closed-shell systems [X(AuPH3)(2)(+)](2) (X = F, Cl, Br, I) have been theoretically investigated by using density functional theory (DFT) and second order Moller-Plesset (MP2) methods in order to study the intermolecular aurophilic interaction. We studied the geometry of the structures, natural bond orbital (NBO) populations and the HOMO-LUMO gap of the title compounds. Experimental structural parameters of the title compounds were reproduced at the X alpha level. The predicted experimental Au-F-Au and P-Au-F angles are 119.1 +/- 0.5 degrees and 178.4 +/- 0.5 degrees, respectively. The intermolecular aurophilic interaction energy is decomposed and analyzed. The chemical deformation electronic density is obtained to analyze the intermolecular interaction.

引用

页码：5796 / 5804

页数：9

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