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- W2028130159 abstract "The dynamical behavior of the coordinated H(2) molecule of the PtH(H(2))[P(t-Bu)(3)](2)](+) complex is examined by the ONIOM-molecular dynamics (MD) method that we recently developed. The ONIOM-MD simulations reveal that the dynamical environmental effects of the t-Bu substituents of the phosphine ligands, which increase the magnitude of the energy fluctuations of the active part, significantly promote both rotation and dissociation of the coordinated H(2) molecule. The Matsubara-RRK (M-RRK) theory proposed in this study and Matsubara's equation verify that the dynamical environmental effects are crucial factors to determine the chemical reactivity." @default.
- W2028130159 created "2016-06-24" @default.
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- W2028130159 date "2009-03-10" @default.
- W2028130159 modified "2023-10-17" @default.
- W2028130159 title "Dynamical Behavior of the H<sub>2</sub> Molecule of the PtH(H<sub>2</sub>)[P(t-Bu)<sub>3</sub>]<sub>2</sub><sup>+</sup> Complex. A Theory of Chemical Reactivity" @default.
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- W2028130159 doi "https://doi.org/10.1021/jp810336u" @default.
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