Density functional study of closed-shell attraction on X(ML)3+(X = O, S, Se; M = Au, Ag, Cu) systems

被引：7

作者：

Fang, Hua ^{[1
]}

Wang, Shu-Guang ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR MODELING | 2007年 / 13卷 / 01期

关键词：

closed-shell; metallophilic interaction; density functional; mulliken population;

D O I：

10.1007/s00894-006-0156-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

With the help of quantum mechanical calculations, we have examined the series of central system X(ML)(3)(+)(X = O, S, Se; M = Au, Ag, Cu). Using a scalar-relativistic density functional approach, we studied the geometry structures, Mulliken populations and charges of the systems. Structure parameters of the experimental systems are reproduced well with X alpha method. The metallophilic interaction energy is analyzed and decomposed. For the systems with different central atoms and different metal atoms, the nature of the metallophilic attraction interaction is analyzed.

引用

页码：255 / 265

页数：11

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