Analysis of bonding in cyclopentadienyl transition-metal boryl complexes

被引：69
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).
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页码：1146 / 1157
页数：12
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