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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study on the intracluster elimination channels for Mg+(CH3OH), Ca+(CH3OH), Mg+(NH3), and Ca+(NH3)
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Theoretical study on the intracluster elimination channels for Mg+(CH3OH), Ca+(CH3OH), Mg+(NH3), and Ca+(NH3)

机译：Mg +（CH3OH），Ca +（CH3OH），Mg +（NH3）和Ca +（NH3）的簇内消除通道的理论研究

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摘要

The intracluster elimination reactions in solvated alkaline earth metal monocation clusters, M+Ln, are known to be size-dependent, indicating links between chemical reactivity and the solvation environment controlled by the cluster size. For the methanol and ammonia clusters, there are a number of competing elimination channels involving the breaking of O-H, C-H, O-CH3, or N-H bond. In this report, we focus on the four clusters with only one solvent molecule and systematically map out the reaction paths and intermediates. The interaction between the metal ion and the departing H atom or CH3 group varies considerably, depending on the interaction between the metal ion and the remaining group. The understanding of the nature of these interactions and the evaluation of various theoretical levels in treating these reactions provide a solid base for the investigation of the solvation effects on the chemical reactivity of the larger clusters.
机译：已知溶剂化的碱土金属单阳离子簇M + Ln中的簇内消除反应是尺寸依赖性的，这表明化学反应性和受簇尺寸控制的溶剂化环境之间的联系。对于甲醇和氨簇，有许多竞争的消除通道，涉及破坏O-H，C-H，O-CH3或N-H键。在本报告中，我们将重点放在只有一个溶剂分子的四个簇上，并系统地绘制出反应路径和中间体。金属离子与离​​去的H原子或CH3基团之间的相互作用会显着变化，具体取决于金属离子与其余基团之间的相互作用。对这些相互作用的性质的理解以及对处理这些反应的各种理论水平的评估，为研究溶剂化作用对较大簇的化学反应性提供了坚实的基础。

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