On the agostic interaction in TiCl3CH3 and related compounds: A linear combination of Gaussian-type orbitals Xα study

Peter Knappe, Notker Rösch

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

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-.

Original languageEnglish
Pages (from-to)C5-C8
JournalJournal of Organometallic Chemistry
Volume359
Issue number1
DOIs
StatePublished - 3 Jan 1989

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