Metallophilic attractions between d8-d10 heterometallic compounds trans-[Pt-PH32(CN)2] and M(PH3)2+ (M = Ag or Cu):: Ab initio study

被引：16

作者：

Xia, BH ^{[1
]}

Zhang, HX ^{[1
]}

Jiao, YQ ^{[1
]}

Pan, QJ ^{[1
]}

Li, ZS ^{[1
]}

Sun, CC ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 24期

关键词：

D O I：

10.1063/1.1753563

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 weak metal-metal interactions of Pt(II)-Ag(I)/Cu(I) have been investigated by ab initio method at MP2 level through the model complexes [trans-Pt(PH3)(2)(CN)(2)-M(PH3)(2)(+)] (M = Ag, Cu). The calculated interaction energy of 12.9 and 11.5 kcal mol(-1) for [trans-Pt(PH3)(2)(CN)(2)-Ag(PH3)(2)(+)] and [trans-Pt(PH3)(2)(CN)(2)-Cu(PH3)(2)(+)] respectively, are in the middle of the van der Waals force and the strong hydrogen bond. The estimated equilibrium separations between Pt and M, r(eq)(Pt-M) (3.32 Angstrom for M = Ag and 3.23 Angstrom for M = Cu), lie within the region expected for weak metal-metal interaction. The electronic dispersive contributions dominate the weak interaction. (C) 2004 American Institute of Physics.

引用

页码：11487 / 11492

页数：6

共 16 条

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