重庆工商大学学报：自然科学版2012，Vol.29Issue(4)：66-73,8.
N8H8异构体间互变异构化的理论研究
Theoretical Study on the Tautomerism Isomers of Ns Hs
摘要
Abstract
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Key words
hydronitrogen compound/density functional theory(DFT)/relative stability/transition state分类
化学引用本文复制引用
孙丽..N8H8异构体间互变异构化的理论研究[J].重庆工商大学学报：自然科学版,2012,29(4):66-73,8.基金项目
四川师范大学科研基金（07ZD010）. （）
