甲基五唑异构化机理的MNDO研究  

MNDO Study of The Methyl—Diazodzide Mechanism of Isomerj sm

作　　者：王东仁[1] 张玲[1] 王吉海 苏忠民[1] 黄丽萍 龚剑[1] 赵亚洲 

机构地区：[1]东北师大化学系

出　　处：《东北师大学报（自然科学版）》1993年第3期76-79,共4页Journal of Northeast Normal University(Natural Science Edition)

摘　　要：本文采用量子化学半经验 MNDO 方法首次给出甲基五唑的环状及链状结构,并对二者间的异构化机理进行了理论探讨。反应路经研究表明:环状结构比链状结构稳定.能差为1.44662eV,环状结构开环成链状要克服—2.61513eV的能垒,逆反应的能垒为—1.16851eV。In this paper,We investgate the cyclic and chain structures of methyl—dia- zoaide and discuss the isomeric mechanism between them by the quamtum chemistry cal- culation.The study of the reaction pathway shows that the cyclic structure is more sta- ble than the chain one,the difference of their total energy is 1.44621eV,the active ener- gy of the isomerization is—2.61513eV for positive reaction and—1.1685eV for back reaction.

关 键 词：甲基五唑 异构化反应 MNDO 

分 类 号：O626.29[理学—有机化学]