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Matsubara T: Dynamical behavior of the H2 molecule of the PtH (H2)[P (t-Bu) 3] 2 (+) complex. J Phys Chem A. 2009 Apr 2;113(13):3227-36.
A theory of chemical reactivity.. 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. |
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