|
KMID : 1059519940380010055
|
|
Journal of the Korean Chemical Society
1994 Volume.38 No. 1 p.55 ~ p.60
|
|
|
Electronic Structures of Unusual Silyltitanocene Complexes
|
|
An Byeong-Gak
Kang Sung-Kwon
Yun Sock-Sung
|
|
|
Abstract
|
|
|
|
Molecular orbital calculations at the extended Huckel level have been carried out for Cp2TiSiHPh(1), [Cp2Ti]2[μ-HSi(HPh)][μ-H] (2), and [Cp2TiSiH2Ph]2 (3) complexes which are important intermediates in organosilane polymerization. Stable geometry of complex 1 is not C2V, but Cs symmetry and the rotational energy barrier of SiH2 unit is computed to be 14 kcal/mol. The orbital interaction diagrams are studied to characterize the chemical bonding for the electron deficient systems, 2 and 3. It is possible for Si-H to be coordinated to the Ti metal using σ bonding.
|
|
|
KEYWORD
|
|
|
|
|
|
FullTexts / Linksout information
|
|
|
|
|
|
Listed journal information
|
|
|