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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 8
BKCSDE 15(8)
August 20, 1994 

A Molecular Orbital Study of the Electronic Structure and the Ring Inversion Process in Cp2TiS3 Complex
Sung Kwon Kang*, Byeong Gak Ahn
Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the Cp2TiS3 compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered Cs geometry is stabilized by the interaction of the x2-y2 metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model Cl2TiS3 compound. We have optimized Cs and C2v structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31G* for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.
658 - 662
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