DFT Study on the Co-Xe Bond in the HCo(CO)3Xe Adduct

2014 Journal of Quantum Chemistry  
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
more » ... ta; 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 CSsymmetry has proved to be more stable by 5.3 kcal/mol than the C3Vadduct in terms of free energy. The formation of HCo(CO)3Xe is, however, endergonic by 3.5 kcal/mol for the CSisomer.
doi:10.1155/2014/639851 fatcat:3d34lfxljndahaiw4yme4uc43e