NTO结构、性质及其氢迁移的理论研究  

A Theoretical Study on the Structure, Properties and Hydrogen Migration of NTO

作　　者：徐丽娜[1] 方国勇[1] 

机构地区：[1]温州师范学院化学与材料科学学院,浙江温州325027

出　　处：《温州师范学院学报》2004年第5期25-29,共5页Journal of Wenzhou Teachers College(Philosophy and Social Science Edition)

摘　　要：在DFT-UB3LYP/6-311G**水平下对NTO　(R1)及其3种醇式异构体(P1、P2、P3)进行了几何构型全优化,求得互变异构反应相应的3种过渡态(TS1、TS2、TS3),并采用内禀反应坐标法(IRC)对反应途径进行确认.计算发现反应(III)　R1TS3P3是NTO异构化反应的主要通道,能垒为122.235kJ/mol.The fully optimized molecular geometries, electronic structures, and energies of 3-nitro-1, 2, 4-triazol-5-one (R1) and three isomers have been obtained by using density function theory (DFT) method at the UB3LYP/6-311G** level. Three transition states (TS1、TS2、TS3) of hydrogen migration reaction have been located and confirmed by IRC method, and the tautomerization process of NTO tautomers has been investigated. The results show that the reaction (III) R1 TS3 P3 is a primary path of NTO tautomerization, which has a reaction barrier of 122.235 kJ mol-1.

关 键 词：3-硝基-1 2 4-三唑-5-酮(NTO) 氢迁移 密度泛函理论(DFT) 

分 类 号：O641[理学—物理化学]