Table of Contents
Journal of Quantum Chemistry
Volume 2014, Article ID 639851, 5 pages
Research Article

DFT Study on the Co-Xe Bond in the HCo(CO) Xe Adduct

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

Received 1 August 2013; Revised 1 October 2013; Accepted 15 October 2013; Published 2 January 2014

Academic Editor: Yinghong Sheng

Copyright © 2014 Tamás Kégl. 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 metal-xenon interaction has been studied in hydrido-cobalt-carbonyl complexes by means of density functional methods. The method of choice has been selected after testing various functionals including dispersion correction on the bond dissociation enthalpy of Xe in the Cr(CO)5Xe adduct. In general, the long range corrected versions of popular gradient-corrected functionals performed well. In particular, LC-mPWPW91 resulted in a perfect match with available experimental data; therefore this functional was selected for the computation of HCo(CO)3Xe adducts. For HCo(CO)3Xe two isomers have been located; the structure with CS symmetry has proved to be more stable by 5.3 kcal/mol than the C3V adduct in terms of free energy. The formation of HCo(CO)3Xe is, however, endergonic by 3.5 kcal/mol for the CS isomer.