The hydricities of (?5-C5H5)M(CO)2H (M = Fe, Ru, Os, Cr, Mo, and W)  complexes in acetonitrile were calculated by using density functional theoretical (DFT) calculations coupled with a Poisson�Boltzmann (PB) solvent model. Hydricity describes the hydride donor ability of the metal�hydrogen bond, which assists in the study of the mechanism of many catalytic processes and chemical reactions that involve transition metal hydrides. In addition to the hydricity, pKa and M�H bond dissociation energy (BDE) were calculated. The pKa and BDE values were in good agreement with experimental estimation. The inclusion of an acetonitrile molecule as a weakly bound ligand to the complexes gave a similar correlation result. Based on these observations, the hydricities of the complexes were predicted.

Density functional theoretical study on the hydricities of (η5-C5H5)M(CO)2H (M = Fe, Ru, Os, Cr, Mo, and W) Complexes in acetonitrile

243rd National Meeting (2012)

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