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In the present study, density functional theoretical (DFT) calculations of these transition metal hydrides were performed and the results were compared with the experimental data. The pKa values, which show the acidity of hydride complexes, were calculated. Table 1 lists the chemical structures of the metal complexes used in this study, along with the calculated pKa values and experimental estimation. First the pKa of the complexes was compared with the theoretical estimation based on the Gibbs energy for the dissociation of protons in the gas phase, ΔG 0 diss,gas. The Gibbs energy of a proton in the gas phase, (H + ), was used as a fitting parameter to obtain the best correlation. Figure 1 shows the pKa of the 8 molecules against the theoretical values listed in Table 1. Gas phase dissociation showed good agreement with the experimental data (R 2 = 0.99) with a slope of 1.39. Taking the solvation energy into consideration gave a similar correlation (R 2 = 0.98) with a slope of 1.12. Unlike the case of an aqueous solution, 6 the

bulletin of the korean chemical society

Density Functional Theoretical Study on the Hydricities of(η5-C5H5)M(CO)2H (M = Fe, Ru, and Os) in Acetonitrile