PREDICTED LIGAND DEPENDENCE OF THE AU(I) ... AU(I) ATTRACTION IN (XAUPH(3))(2)

被引：283

作者：

PYYKKO, P

LI, J

RUNEBERG, N

机构：

[1] Department of Chemistry, University of Helsinki, SF-00014 Helsinki

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 218卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)E1447-O

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 dependence of the ''aurophilic'' attraction in the perpendicular model system (XAuPH(3))(2) on the substituent X is studied using 19-valence electron quasirelativistic pseudopotentials for Au. It increases along the series F<-CH3<H<Cl<-CN<Br<I<-SCH3, reaching 25 kJ/mol for the softest ligand, X. The calculated range, R(e), depth, V(R(e)), and Au...Au force constant are comparable with available experimental values.

引用

页码：133 / 138

页数：6

共 26 条

[1] METAL-METAL INTERACTIONS IN CHAIN COMPOUNDS OF GOLD(I) - SYNTHESES AND CRYSTAL-STRUCTURES OF CHLOROTETRAHYDROTHIOPHENEGOLD(I), BROMOTETRAHYDROTHIOPHENEGOLD(I) AND IODOTETRAHYDROSELENOPHENEGOLD(I) [J].