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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multidimensional quantum dynamical study of beta-hydrogen transfer in a cationic rhodium complex
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Multidimensional quantum dynamical study of beta-hydrogen transfer in a cationic rhodium complex

机译：阳离子铑配合物中β-氢转移的多维量子动力学研究

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摘要

The dynamics of migratory insertion and beta-hydrogen elimination in the cationic complex [CpRh(PH3)H(C2H4)](+) is studied from a quantal point of view. On the basis of DFT results for the relevant stationary points of the potential energy surface, three coordinates are identified that vary strongly during the reaction. A suitable three-dimensional grid, along with an appropriate kinetic energy operator, are constructed that are employed in the subsequent wave packet propagations. The latter are performed in the spirit of transition state spectroscopy and start from the various saddle points of the potential energy surface. Vibrational periods and lifetimes for these elementary processes, relevant to homogeneous catalysis, are obtained in this way for the first time. This work is considered to provide the basis for a subsequent treatment of equilibrium rate constants and to shed new light on the electronic factors governing these prototypical reaction steps.
机译：从定量的角度研究了阳离子络合物[CpRh（PH3）H（C2H4）]（+）中迁移插入和β-氢消除的动力学。根据势能表面相关固定点的DFT结果，确定了三个在反应过程中变化很大的坐标。构造了合适的三维网格以及合适的动能算子，在随后的波包传播中采用了该网格。后者是按照过渡态光谱学的精神进行的，并且从势能表面的各个鞍点开始。这些基本过程的振动周期和寿命（与均相催化有关）是首次以这种方式获得。这项工作被认为为平衡速率常数的后续处理提供了基础，并为支配这些原型反应步骤的电子因素提供了新的思路。

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