Theoretical study of the d10-d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R)2PH3] (R = -H -CH3;: L = -H, -CH3) systems

被引：29

作者：

Mendizabal, F ^{[1
]}

Zapata-Torres, G

Olea-Azar, C

机构：

[1] Univ Chile, Fac Sci, Dept Chem, Santiago 653, Chile

[2] Univ Chile, Millennium Inst Adv Studies Cell Biol & Biotechno, Santiago 653, Chile

[3] Fac Chem & Pharmaceut Sci, Dept Inorgan & Analyt Chem, Santiago 1, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 382卷 / 1-2期

关键词：

D O I：

10.1016/j.cplett.2003.09.157

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：

We have carried out an ab initio study designed to shed some light on the aurophilic attractions between Au(I) and Au(III) in the [PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (where R = -H, -CH3; L = -H, -CH3) model. Calculations carried out at the MP2 level revealed important facts such as the presence of an intramolecular aurophilic interaction in the cis-complexes that stabilizes them with respect to the trans-isomers. Using two additional models to study the intermolecular interaction between Au(1) and Au(111) we were able to estimate an interaction energy between 21 and 25 kJ mol(-1) at the MP2 level of calculation. Published by Elsevier B.V.

引用

页码：92 / 99

页数：8

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