THEORETICAL-STUDY OF THE COUPLED AGOSTIC DISTORTIONS OF METHYLENE LIGANDS IN A BISMETHYLENE TANTALUM TRANSITION-METAL COMPLEX

Authors
CAUCHY D EISENSTEIN O JEAN Y VOLATRON F
Citation
D. Cauchy et al., THEORETICAL-STUDY OF THE COUPLED AGOSTIC DISTORTIONS OF METHYLENE LIGANDS IN A BISMETHYLENE TANTALUM TRANSITION-METAL COMPLEX, New journal of chemistry, 18(6), 1994, pp. 687-691
Citations number
17
Categorie Soggetti
Chemistry
Journal title
New journal of chemistry → ACNP
ISSN journal
11440546
Volume
18
Issue
6
Year of publication
1994
Pages
687 - 691
Database
ISI
SICI code
1144-0546(1994)18:6<687:TOTCAD>2.0.ZU;2-0
Abstract
The coupled agostic distortion of two methylene groups in the model tr igonal bipyramidal complex TaH3 (CH2)2(2-) is studied by means of Exte nded Huckel (EH) calculations. It is shown that the conrotatory and ou tward disrotatory pivoting of the methylene ligands are stabilizing, w hile the inward disrotatory pivoting is unfavorable. These results are discussed using a fragment molecular orbital (FMO) analysis and compa red to the experimental structure of complex 3 in which the coupled di stortion of the two alkylidenes is conrotatory.