Table of Contents
Journal of Quantum Chemistry
Volume 2014, Article ID 528072, 5 pages
http://dx.doi.org/10.1155/2014/528072
Research Article

Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study

Department of Inorganic Chemistry and János Szentágothai Research Center, MTA-TKI Research Group for Selective Chemical Syntheses, University of Pécs, Ifjúság útja 6, Pécs 7624, Hungary

Received 1 October 2013; Accepted 18 December 2013; Published 29 January 2014

Academic Editor: Daniel Glossman-Mitnik

Copyright © 2014 Tamara Papp et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The influence of bite angle in bisphosphine complexes has been modeled by DFT calculations employing the simple model compound HCo(CO)(PP) (PP = Xantphos or two monophosphine ligands). The increase of the bite angle increases the strength of the H–Co bond, whereas the C–O bond in the carbonyl ligand is weakened revealing an increase also in the donor character. The model compound cis-[HCo(CO)(PPh3)2] shows a flexibility both in terms of energy, and in terms of electronic structure upon the change of the P-Co-P angle, which can be a sign of the flexibility of PPh3 ligands in real reaction conditions.