The reaction electronic flux in chemical reactions

作     者：CERON María Luisa ECHEGARAY Eleonora GUTIRREZ-OLIVA Soledad HERRERA Barbara TORO-LABB Alejandro 

作者机构：Laboratorio de Química Teorica Computacional(QTC) Facultad de QuímicaPontificia Universidad Catolica de Chile 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2011年第54卷第12期

页      面：1982-1988页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 080401[工学-精密仪器及机械] 0804[工学-仪器科学与技术] 0703[理学-化学] 081102[工学-检测技术与自动化装置] 0811[工学-控制科学与工程] 

基　　金：supported by FONDECYT through Projects (1090460 1100881 & 11080002) 

主　　题：reaction mechanisms chemical potential conceptual DFT reaction electronic flux (REF) 

摘      要：The mechanism of a chemical reaction can be characterized in terms of chemical events that take place during the *** events are bond weakening/breaking and/or bond strengthening/*** reaction electronic flux(REF),a concept that identifies and rationalizes the electronic activity taking place along the reaction coordinate,has emerged recently as a powerful tool for characterizing the mechanism of chemical reactions.A quantitative theory introducing new descriptors for characterizing reaction mechanisms is presented in detail and three illustrative examples are *** nucleophilic substitution reactions the REF indicates that bond breaking or forming events may be leading the electronic activity whereas in the methanol decomposition reaction by copper oxide,the REF allows to discover that consecutive electronic reductions of copper together with bond breaking processes control the course of the reaction.