STRUCTURE OF E(AUPH3)4+, E = N, P, AS - TD OR C4V

被引：94

作者：

LI, J ^{[1
]}

PYYKKO, P ^{[1
]}

机构：

[1] UNIV HELSINKI,DEPT CHEM,ET HESPERIANKATU 4,SF-00100 HELSINKI 10,FINLAND

来源：

INORGANIC CHEMISTRY | 1993年 / 32卷 / 12期

关键词：

D O I：

10.1021/ic00064a010

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Quasirelativistic pseudopotential methods at HF and MP2 levels are used for optimizing the geometry of the title compounds. The naked clusters EM4+ (M = H, Ag, Au) are also considered. In agreement with experiment, N(AuPH3)4+ is T(d) and the As(AuPH3)4+ ion is a C4v square pyramid with an apical As atom. P(AUPH3)4+ is predicted to favor C4v. The calculated MP2 Au ... Au distance for E = As is 296 (experimental 290) pm, and the Au-As-Au is angle 69.1(70.7)-degrees. The bonding is analyzed. The secondary Au ... Au bond is attributed to correlation, not 5d6s6p hybridization.

引用

页码：2630 / 2634

页数：5

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