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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, the ring-shaped and chain-like structure of methyl-5-methyl-5-methyl-5-methylbenzazole is first given by semi-empirical quantum chemical MNDO method, and the isomerization mechanism between the two is discussed theoretically. The study shows that the ring structure is more stable than the chain structure, and the energy difference is 1.44662eV. The ring structure with an open ring is capable of overcoming the energy barrier of -2.61513eV, and the energy barrier of the reverse reaction is -1.16851eV.