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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 38, Number 1
JKCSEZ 38(1)
February 20, 1994 

Electronic Structures of Unusual Silyltitanocene Complexes

특이한 Silyltitanocene 화합물의 전자구조
Byeong Gak Ahn, Sungkwon Kang, Sock Sung Yun

안병각, 강성권, 윤석승
유기규소 중합반응에서 나타나는 중간체 Cp2TiSiHPh(1), [Cp2Ti]2[μ-HSi(HPh)][μ-H] (2), and [Cp2TiSiH2Ph]2 (3)화합물들의 전자구조를 EHT방법으로 연구하였다. 1 화합물의 안정한 구조는 Cs로 변형된 형태이고 SiH2의 회전에너지는 약 14 kcal/mol로 나타났다. 전자결핍분자인 2와 3 화합물의 결합특성을 전자구조를 통하여 규명하였다. 또한 Ti금속이 Si-H의 σ결합과 작용할 가능성을 설명하였다.

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.

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