Analysis of bonding in cyclopentadienyl transition-metal boryl complexes

被引：68

作者：

Dickinson, AA ^{[1
]}

Willock, DJ ^{[1
]}

Calder, RJ ^{[1
]}

Aldridge, S ^{[1
]}

机构：

[1] Cardiff Univ, Dept Chem, Cardiff CF10 3TB, S Glam, Wales

来源：

ORGANOMETALLICS | 2002年 / 21卷 / 06期

关键词：

D O I：

10.1021/om0105122

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Analysis of the bonding in transition-metal boryl complexes of the type [(C5R5)M(CO)(2)-BX2] has been carried out by density functional methods, to quantify the relative contributions to the metal boryl linkage from ionic and covalent interactions. Covalent (orbital) terms account for 60-70% of the overall attractive interaction between metal and boryl fragments, with sigma donation from the boryl ligand overwhelmingly predominating over pi back-donation even in the most favorable cases (e.g. 84.1:15.8 and 81.9:18.0 for CpFe(CO)(2)BH2 and CpFe(CO)(2)B(C6F5)(2), respectively).

引用

页码：1146 / 1157

页数：12

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