Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Studies of $d^0$ Titanocene Complexes

  • Published : 1994.11.20
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Abstract

Ab initio calculations with various basis sets have been carried out to investigate the geometries and ring inversion barrier of $R_2TiC_3H_6\;and\;R_2TiS_3$, R=Cp and Cl. Optimized geometries of $R_2TiC_3H_6$ showed the four membered ring was planar on Cs symmetry. However, $R_2TiS_3$ 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, $Cp_2TiS_3$ 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.

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