SIMULATIONS OF GAS-PHASE CHEMICAL-REACTIONS - APPLICATIONS TO S(N)2 NUCLEOPHILIC-SUBSTITUTION
SIMULATIONS OF GAS-PHASE CHEMICAL-REACTIONS - APPLICATIONS TO S(N)2 NUCLEOPHILIC-SUBSTITUTION
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DOI：
10.1126/science.266.5187.998
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发表时间：
1994-11-11
期刊：
影响因子：
56.9
通讯作者：
HASE, WL
中科院分区：
文献类型：
--
作者：
HASE, WL
随着化学反应的进行，原子运动的计算机模拟和动画给出了该反应如何在微观水平上发生的详细画面。这些信息对于测试统计模型的准确性特别有用，统计模型用于计算化学反应的各种属性。这种模拟和动画与实验和从头计算研究相结合，已经开始提供一幅关于一类特殊的气相离子-分子双分子反应的微观图像，该反应被称为S(N)2亲核取代。在这些反应中，一个亲核试剂被另一个亲核试剂取代。本文讨论了由计算机研究得到的S(N)2反应的动力学模型及其与统计理论的关系。
Computer simulations and animations of the motion of atoms as a chemical reaction proceeds give a detailed picture of how the reaction occurs at a microscopic level. This information is particularly useful for testing the accuracy of statistical models, which are used to calculate various attributes of chemical reactions. Such simulations and animations, in concert with experimental and ab initio studies, have begun to provide a microscopic picture of the intimate details of a particular class of gas-phase ion-molecule bimolecular reactions known as S(N)2 nucleophilic substitution. In these reactions, a nucleophile is displaced from a molecule by another nucleophile. The dynamical model of S(N)2 reactions that emerges from the computer studies, and its relation to statistical theories, is discussed here.