Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-2002

Journal or Book Title

Journal of Physical Chemistry A

Volume

106

Issue

34

First Page

7921

Last Page

7926

DOI

10.1021/jp0210226

Abstract

Prior to the first reported synthesis of the titanium analogue of ferrocene, bis(η5-cyclopentadienyl)Ti, there was theoretical speculation as to the electronic structure of what would become known as “titanocene”. In time, the original report of a successful synthesis was apparently shown to be incorrect, and a dimeric form of the substance was postulated as the correct structure. In the present work, high level ab initio and DFT calculations are performed on the titanocene monomer to help answer these structural questions, and to compare with early theoretical and experimental efforts. The need for a multi-configurational wave function is analyzed and found to be unnecessary. The present calculations predict that the ground state of titanocene monomer is a triplet with parallel and freely rotating cyclopentadienyl rings, which further suggests that experimentally synthesized “titanocene” is indeed some form of the dimer.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 106 (2002): 7921, doi:10.1021/jp0210226. Copyright 2002 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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