Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study

被引：135

作者：

Sieffert, Nicolas ^{[1
]}

Buehl, Michael ^{[1
]}

机构：

[1] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland

来源：

INORGANIC CHEMISTRY | 2009年 / 48卷 / 11期

关键词：

D O I：

10.1021/ic900347e

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The binding enthalpy of a triphenylphosphine ligand in Ru(CO)Cl (PPh3)(3)(CH=CHPh) is studied with "standard" (BP86 and B3LYP), dispersion-corrected (B3LYP-D and B97-D), and highly parametrized (M05 and M06 series) density functionals. An appropriate treatment of noncovalent interactions is mandatory because these turn out to account for a large fraction of the metal-ligand interaction energy. Among the tested methods, B97-D and the M06 series of functionals best reproduce the experimental binding enthalpy value of Sponsler et al. (Inorg. Chem. 2007, 46, 561).

引用

页码：4622 / 4624

页数：3

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