Dynamical Behavior of the H_2 Molecule of the PtH(H_2)[P(t-Bu)_3]_2~+ Complex. A Theory of Chemical Reactivity

Toshiaki Matsubara

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Dynamical Behavior of the H_2 Molecule of the PtH(H_2)[P(t-Bu)_3]_2~+ Complex. A Theory of Chemical Reactivity

机译：PtH（H_2）[P（t-Bu）_3] _2〜+配合物H_2分子的动力学行为。化学反应性理论

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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 H2 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.

机译：PtH（H_2）[P（t-Bu）_3] _2]〜+配合物的配位H_2分子的动力学行为通过我们最近开发的ONIOM分子动力学（MD）方法进行了研究。 ONIOM-MD模拟表明，膦配体的t-Bu取代基的动态环境效应增加了活性部分能量波动的幅度，显着促进了配位H2分子的旋转和解离。这项研究中提出的Matsubara-RRK（M-RRK）理论和Matsubara方程验证了动态环境影响是决定化学反应性的关键因素。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第13期|共10页
作者
Toshiaki Matsubara;
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正文语种 eng
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关键词
dynamical behavior; H_2 Molecule; Chemical Reactivity;

机译：动力学行为;H_2分子;化学反应性;

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1. Dynamical Behavior of the H_2 Molecule of the PtH(H_2)[P(t-Bu)_3]_2~+ Complex. A Theory of Chemical Reactivity [J] . Toshiaki Matsubara The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第13期

机译：PtH（H_2）[P（t-Bu）_3] _2〜+配合物H_2分子的动力学行为。化学反应性理论
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Dynamical Behavior of the H_2 Molecule of the PtH(H_2)[P(t-Bu)_3]_2~+ Complex. A Theory of Chemical Reactivity

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