Chapter 3
LCGTO—Xα
Study on the Agostic Interaction in Cl TiCH 3
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The Challenge of d and f Electrons Downloaded from pubs.acs.org by YORK UNIV on 12/17/18. For personal use only.
N . Rösch and P. Knappe Lehrstuhl für Theoretische Chemie, Technische Universität München, 8046 Garching, Federal Republic of Germany The geometry and selected vibrational frequencies of Cl TiCH have been calculated using the LCGTO-Xα method. The methyl group is found essentially undistorted, thus providing no indication for an agostic interaction. 3
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We would like to comment on the findings of Williamson and Hall on tetrahedral T i f l V ) complexes (1,2) by reporting some results from our L C G T O - X a calculations on the geometry of C l T i C H and of related titanium complexes (Knappe, P.; Rosch, N . J . Organometal. Chem.. in press). Our study was prompted by the experimental finding (3) in C l T i C H of an unusual agostic interaction at an a carbon atom and by results of an Extended Hiickel analysis (4) of the agostic interaction in tetrahedral and octahedral titanium complexes. For T i C U (in T
