Theoretical study of acetylide complexes of early transition metals

被引：9
|
作者：
DeAngelis, F
Re, N
Rosi, M
Sgamellotti, A
Floriani, C
机构：
[1] UNIV PERUGIA, DIPARTIMENTO CHIM, I-06123 PERUGIA, ITALY
[2] UNIV LAUSANNE, BCH, INST CHIM MINERALE & ANALYT, CH-1015 LAUSANNE, SWITZERLAND
来源：
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | 1997年 / 20期
关键词：
D O I：
10.1039/a702369c
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density-functional calculations have been carried out on the series of acetylide complexes [M(C2H)(OH)(3)] with M = Ti, V, or Cr to study the electronic structure and the bonding of the HC=C- moiety to early transition-metal fragments. Analogous calculations have been performed on a typical acetylide complex of late transition metals,[Fe(C2H)(eta-C5H5)(CO)(2)], to compare bonding and reactivity of these two classes of complexes.
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页码：3841 / 3844
页数：4
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