N_8H_8异构体间互变异构化的理论研究  

Theoretical Study on the Tautomerism Isomers of N_8H_8

作　　者：孙丽[1] 

机构地区：[1]重庆工商大学重庆市发展信息管理工程技术研究中心,重庆400067

出　　处：《重庆工商大学学报（自然科学版）》2012年第4期66-73,共8页Journal of Chongqing Technology and Business University:Natural Science Edition

基　　金：四川师范大学科研基金(07ZD010)

摘　　要：采用密度泛函理论的B3LYP方法在6-311++G**基组水平上对N8H8环状异构体开环进行了构型优化,得到有的环状异构体开环后生成的构型并非所设想的每个N原子上都连接一个H原子的直链八氮烷构型,而是生成两个或者三个不同的物质;有的环状异构体可能够转化为稳定性较高的链状异构体,这些异构体间的转化根据各自的反应活化能垒的高低而不同。其中六元环与链状的转化活化能较高,则它们之间的异构化难度较大;四元环与链状的转化活化能较低,则它们之间的异构化较容易。The open-loop isomers of ring-Ns Hs have been optimized by a density function B3LYP method at 6- 311 ＋＋ G ＊ ＊ level, the configuration of some ring isomers generated after the open-loop is not assumed as each N atom is connected with one H atom of eight nitrogen straight-chain configuration, but generates two or three different substances. Some ring isomers can be translated into higher stable chain isomers, the translation between these isomers is different based on their activation energy, among which the activation energy of hexatomic ring NsHs and its chain isomer NsHs is higher and the isomerization between them is more difficiult but the activation energy of four-membered-ring-NsHs and its chain-NsHs is lower, the isomerization between them is easier

关 键 词：氮氢化合物 密度泛函理论 相对稳定性 过渡态 

分 类 号：O641.121[理学—物理化学]