title: Dynamical behavior of the H2 molecule of the PtH(H2)[P(t-Bu)3]2(+) complex. A theory of chemical reactivity.
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.
authors.affiliation: Center for Quantum Life Sciences and Graduate School of Science, Hiroshima University, 1-3-1, Kagamiyama, Higashi-Hiroshima 739-8530, Japan. matsu05@hiroshima-u.ac.jp
authors.forename: Toshiaki
authors.initials: T
authors.lastname: Matsubara
mesh_terms: D002073:Butanes / Q000737:chemistry*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D017671:Platinum Compounds / Q000737:chemistry*
chemical_list: D002073:Butanes; D017671:Platinum Compounds; C046888:butane; D006859:Hydrogen