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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh
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Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh

机译：配体对钴和铑阳离子络合物中除氢动力学的影响

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摘要

The quantum dynamics of beta-hydrogen elimination in cationic transition metal complexes [CpML(C2H4)H](+) (M = Co, Rh; L = PH3, PF3, PMe3, P(OMe)(3)) is studied theoretically. The underlying potential energy profiles are obtained at the DFT level of theory; the nuclear motion is computed by the method of wave packet propagation (i.e., by integrating the time-dependent Schrodinger equation). For the Co as well as the Rh complexes, agostic intermediates relevant to the insertion/elimination process exist. Complexes containing each ligand are studied for both transition metals from an electronic structure point of view and, in addition, the ligand influence on the dynamics is compared. The results allow us to draw conclusions concerning the influence of the energetics as well as the different masses on vibrational periods and lifetimes of these complexes due to beta-elimination.
机译：从理论上研究了阳离子过渡金属络合物[CpML（C2H4）H]（+）（M = Co，Rh; L = PH3，PF3，PMe3，P（OMe）（3））中β-氢消除的量子动力学。潜在的势能曲线是在DFT理论水平上获得的;核运动是通过波包传播的方法来计算的（即通过对时间相关的薛定inger方程进行积分）。对于Co和Rh络合物，存在与插入/消除过程有关的有害中间体。从电子结构的角度研究了两种过渡金属的含每种配体的配合物，此外，还比较了配体对动力学的影响。结果使我们可以得出结论，关于能量消除以及不同质量对由于β消除引起的这些络合物的振动周期和寿命的影响。

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