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Advances in Chemistry
Volume 2016 (2016), Article ID 4109758, 7 pages
Research Article

Relationship of QTAIM and NOCV Descriptors with Tolman’s Electronic Parameter

1Department of Inorganic Chemistry, University of Pécs, Ifjúság útja 6, 7624 Pécs, Hungary
2János Szentágothai Research Center, Ifjúság útja 34, 7624 Pécs, Hungary
3MTA-PTE Research Group for Selective Chemical Syntheses, Pécs, Hungary

Received 30 April 2016; Revised 8 August 2016; Accepted 17 August 2016

Academic Editor: Reinout Meijboom

Copyright © 2016 Tímea R. Kégl 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.


The -donor properties of various P-donor ligands have been studied at the PBEPBE level of theory, which has proved to be accurate in computing the symmetric carbonyl stretching frequencies in nickel(0)-tricarbonyl complexes containing P-donor ligands. The delocalization index from the QTAIM methodology and the energy component associated with the NOCV deformation density representing the donor interaction give the best correlation with Tolman’s electronic parameters, whereas the electron density at the bond critical point and the Wiberg bond index are connected with the donor strength of the ligands to a lesser extent.