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.
Copyright Owner
American Chemical Society
Copyright Date
2002
Language
en
File Format
application/pdf
Recommended Citation
Freitag, Mark Alan and Gordon, Mark S., "On the Electronic Structure of Bis(η5-cyclopentadienyl) Titanium" (2002). Chemistry Publications. 415.
https://lib.dr.iastate.edu/chem_pubs/415
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 106 (2002): 7921, doi:10.1021/jp0210226. Copyright 2002 American Chemical Society.