Bonding in [W4O16]8- isopolyanions

被引：17

作者：

Bridgeman, AJ ^{[1
]}

Cavigliasso, G

机构：

[1] Univ Hull, Dept Chem, Kingston Upon Hull HU6 7RX, N Humberside, England

[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

POLYHEDRON | 2002年 / 21卷 / 21期

基金：

英国工程与自然科学研究理事会;

关键词：

polyoxometalates; transition metals; chemical bonding; molecular orbitals; density-functional theory;

D O I：

10.1016/S0277-5387(02)01159-2

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electronic structures of the T-d and C-2h forms of the [W4O16](8-) polyanion have been investigated using density-functional methods. The C-2h isomer has been found to be more stable than the T,1 isomer, primarily due to somewhat stronger W-O orbital interactions. Various analyses based on molecular-orbital and bonding-energy methods have indicated that these W-O interactions are predominantly of Wd-Op character. Delocalised bonds with a closed-loop structure involving bridging-oxygen atoms have been observed in both isomers. (C) 2002 Published by Elsevier Science Ltd.

引用

页码：2201 / 2206

页数：6

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