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化学反应机理,也就是化学反应过程中发生的化学事件.这些事件就是化学键的减弱/断裂,或者是增强/形成的过程.反应电子通量(reaction electronic flux,REF)作为一个表征电子活度(electronic activity)的概念,最近被用作一个强大的工具来探索化学反应机理.本文详细阐述了一个定量的理论,介绍了表证反应机理的新描述符(descriptors),同时以3个例子来说明用这种方法得出的结论和已有的结论是不同的.例如,在亲核取代反应中,REF表明,键断裂或形成影响了电子活度;而在氧化铜存在下的甲醇分解反应,REF表明,铜的还原反应和键的断裂是反应进行的原因.
Chemical reactions, chemical events that occur during a chemical reaction, are the weakening / breaking of chemical bonds or the process of enhancement / formation. Reaction electronic flux (REF) electronic activity has recently been used as a powerful tool to explore chemical reaction mechanisms.This paper elaborates on a quantitative theory and introduces new descriptors for the reaction mechanism of the evidences and three examples For example, in a nucleophilic substitution reaction, REF shows that bond breaking or formation affects the electron activity; whereas the methanolysis reaction in the presence of copper oxide, REF shows that copper reduction and bond cleavage are responsible for the reaction.