ClMPH3 and [MPH3](+) (M=Cu,Ag,Au); a density functional study

被引：9

作者：

Kickelbick, G ^{[1
]}

Schubert, U ^{[1
]}

机构：

[1] TECH UNIV VIENNA, INST ANORGAN CHEM, A-1060 VIENNA, AUSTRIA

来源：

INORGANICA CHIMICA ACTA | 1997年 / 262卷 / 01期

关键词：

group; 11; complexes; phosphine complexes; density functional study; molecular orbital calculations;

D O I：

10.1016/S0020-1693(97)05484-4

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A gradient corrected density functional study on CIMPH3 and [MPH3](+) (M = Cu, Ag, Au) was performed. The calculated structures are in very good agreement with crystallographic data of closely related complexes. The M-P bond dissociation energies were calculated. They decrease in the order AuLa > CuLn > AgLn. The shapes of the LUMOs of all [MPH3](+) are very similar, but the isolobality of the [AuPH3](+) fragment with H cannot be expanded to the other [MPH3](+) fragments because the energy criterion is not met.

引用

页码：61 / 64

页数：4

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