Metal-phosphine bond strengths of the transition metals: a challenge for DFT.
作者： Yury Minenkov , Giovanni Occhipinti , Vidar R. Jensen
DOI: 10.1021/JP902940C
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摘要: Previous promising tests of the new M06 family functionals in predicting ruthenium−metal phosphine bond dissociation energies (Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157) have been extended to a series complexes chromium, molybdenum, nickel, and ruthenium for which relevant experimental data are available. In addition functionals, enthalpies calculated using selection density hybrid based on generalized gradient approximation (GGA), with or without an empirical term (i.e., DFT-D) accounting long-range dispersion. For complexes, second-order Moller−Plesset perturbation theory (MP2) has also applied. Electrostatic nonelectrostatic solvent effects estimated polarizable continuum model (PCM), allowing comparison obtained reactions organic solvents. Whereas GGA hybrid-GGA grossly...
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