不饱和硼烯CH_3OB的结构及其异构化反应的DFT研究  

DFT Studies on the Structure and Isomerizations of CH_3OB

作　　者：朱思成[1] 

机构地区：[1]山东师范大学化学系,济南250014

出　　处：《Chinese Journal of Structural Chemistry》2004年第3期332-336,共5页结构化学（英文）

摘　　要：采用量子化学中的密度泛函方法, 在B3LYP/D95**理论水平上研究了不饱和硼烯CH3OB的结构及其异构化反应的机理. 结果表明, CH3OB的单线态结构比三线态结构稳定, 该分子的基态是单线态. 基态的单线态分子CH3OB可以发生2种不同的异构化反应, 生成CH3BO和CH2OBH. 本文找到了这2种异构化反应的过渡态, 并在此基础上采用IRC方法详细研究了这2种异构化反应的途径.The structure and mechanism of isomerizations of CH3OB have been studied by using DFT method at B3LYP/D95** level. The computational result reveals that the energy of singlet state of CH3OB is lower than that of triplet state, so the ground state of CH3OB is singlet state. Two mechanisms of isomerizations of singlet state of CH3OB have been determined at B3LYP/D95**, too. The first is methyl linked to oxygen atom transferring to boron atom; and the second is hydrogen atom of methyl transferring to boron atom. According to the results of this paper, the reaction paths of isomerizations of CH3OB have been thoroughly studied by using IRC method.

关 键 词：不饱和硼烯CH3OB 结构 异构化反应 DFT 量子化学 密度泛函 单线态结构 三线态结构 火箭燃料 

分 类 号：O627[理学—有机化学]