Electronic Structures of Unusual Silyltitanocene Complexes

특이한 Silyltitanocene 화합물의 전자구조

  • 안병각 (충남대학교 화학과) ;
  • 강성권 (충남대학교 자연과학대학 화학과) ;
  • 윤석승 (충남대학교 자연과학대학 화학과)
  • Published : 19940100


Molecular orbital calculations at the extended Huckel level have been carried out for $Cp_2TiSiHPh(1),\;[Cp_2Ti]_2[{\mu}-HSi(HPh)][{\mu}-H] (2),\;and\;[Cp_2TiSiH_2Ph]_2$ (3) complexes which are important intermediates in organosilane polymerization. Stable geometry of complex 1 is not $C_{2V}$, but Cs symmetry and the rotational energy barrier of $SiH_2$ 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 $\sigma$ bonding.



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