DFT Calculations for Electron Transfer Bond-breakingReaction of CH_3-X

作     者：Yu Mei XING Zheng Yu ZHOU Ben Ni DU 

作者机构：Department of ChemistryQufu Normal UniversityShandong Qufu 273165 Department of ChemistryNankai UniversityTianjin 300071 State Key Laboratory of Crystal MaterialsShandong UniversityShandongJinan 250100 

出 版 物：《Chinese Chemical Letters》 (中国化学快报(英文版))

年 卷 期：2001年第12卷第4期

页      面：347-350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] 0703[理学-化学] 

主　　题：electron transfer bond-breaking reaction density functional theory (DFT) CH_(3)X 

摘      要：DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge densilty along hte reaction path, the bond-breaking in ET reaction for CH3X is investigated.