A comparison of metallophilic interactions in group 11[X-M-PH3]n (n=2-3) complex halides (M = Cu, Ag, Au; X = Cl, Br, I) from density functional theory

被引：36

作者：

Assadollahzadeh, Behnam ^{[1
]}

Schwerdtfeger, Peter ^{[1
]}

机构：

[1] Massey Univ, New Zealand Inst Adv Study, Ctr Theoret Chem & Phys, Auckland 0745, New Zealand

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 462卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.07.096

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：

Metallophilic interactions in dimeric and trimeric [X-M-PH3](n) (n = 2-3) complexes are studied using density functional and second order Moller Plesset perturbation theory together with energy-consistent, small-core scalar-relativistic pseudopotentials and corresponding large sized valence basis sets. A many-body decomposition of the interaction energy shows that the three-body contribution to the metallophilic interaction is repulsive at all levels of theory and non-negligible. However, the two-body contribution of the two end units dominates over the three-body effect, giving a net stabilizing effect in the metal metal interaction from the dimer to the trimer, and resulting in a further contraction of the trimer metal-metal bond. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：222 / 228

页数：7

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