TY - JOUR
T1 - On the agostic interaction in TiCl3CH3 and related compounds
T2 - A linear combination of Gaussian-type orbitals Xα study
AU - Knappe, Peter
AU - Rösch, Notker
N1 - Funding Information:
Acknowledgment. We thank J.C. Green for bringing this problem to our attention, and M.L.H. Green for sending us a manuscript prior to its publication. This work was supported in part by the Fonds der Chemischen Industrie and by the Bund der Freunde der Technischen Universitat Mlinchen.
PY - 1989/1/3
Y1 - 1989/1/3
N2 - The geometries of TiCl3L and of TiCl5L2- (L Cl, CH3) have been calculated by use of the first principles linear combination of Gaussian-type orbital Xα method. The calculated bond lengths and selected vibrational frequencies are generally in good agreement with experimental values, but essentially undistorted methyl groups with axial orientation have been found, at variance with conclusion from an electron diffraction study on TiCl3CH3 and from an Extended Hückel analysis of TiH5CH32-.
AB - The geometries of TiCl3L and of TiCl5L2- (L Cl, CH3) have been calculated by use of the first principles linear combination of Gaussian-type orbital Xα method. The calculated bond lengths and selected vibrational frequencies are generally in good agreement with experimental values, but essentially undistorted methyl groups with axial orientation have been found, at variance with conclusion from an electron diffraction study on TiCl3CH3 and from an Extended Hückel analysis of TiH5CH32-.
UR - http://www.scopus.com/inward/record.url?scp=2542605756&partnerID=8YFLogxK
U2 - 10.1016/0022-328X(89)85261-1
DO - 10.1016/0022-328X(89)85261-1
M3 - Article
AN - SCOPUS:2542605756
SN - 0022-328X
VL - 359
SP - C5-C8
JO - Journal of Organometallic Chemistry
JF - Journal of Organometallic Chemistry
IS - 1
ER -