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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 11
BKCSDE 15(11)
November 20, 1994 

Theoretical Studies of d0 Titanocene Complexes
Sung Kwon Kang*, Byeong Gak Ahn, Eun Suk Choi
Ab initio calculations with various basis sets have been carried out to investigate the geometries and ring inversion barrier of R2TiC3H6 and R2TiS3, R=Cp and Cl. Optimized geometries of R2TiC3H6 showed the four membered ring was planar on Cs symmetry. However, R2TiS3 complexes were optimized to be stable in the puckered form. The smallest Basis Ⅲ with STO-3G on Cp ligands gave reasonable results for the calculations of metallocene. The energy barrier for the ring inversion of metallacyclosulfanes, Cp2TiS3 was computed to be 8.72 kcal/mol at MP2 level. For the Cl system, we reproduced the molecular structure and ring inversion energy with Basis V.
996 - 1000
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