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有机化学
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有机化学 ›› 1997, Vol. 17 ›› Issue (6): 513-519. 上一篇    下一篇

研究论文

季戊四醇四硝酸酯的分子结构和热解机理

贡雪东;肖鹤鸣;高贫   

  1. 南京理工大学化学系;常州市钟楼区环境监测站
  • 发布日期:1997-12-25

The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate

Gong Xuedong;XIAO HEMING;GAO PIN   

  • Published:1997-12-25

运用SCF-AM1-MO方法，在RHF和UHF水平上分别全优化计算了季戊四醇四硝酸酯(太安)的分子结构和热解机理。计算所得三种构象的能量相差很小、且相互转化的能垒也较小。其均裂O-NO~2键(生成双自由基)的热解引发反应活化能较小，而通过α-H转移产生RCHO和HONO的环消除反应需要较高活化能。

关键词: 分子轨道方法, 分子结构, 硝酸酯类炸药, 季戊四醇 P, 热解, 自洽场, 构象

The molecular structure and mechanism of thermolysis of pentaerythritol tetranitrate (PETN) have been studied by full optimization calculations using SCF-AM1-MO method at RHF and UHF levels, respectively. The calculated energy differences and energy barriers of transformations among the three conformers of PETN are small. The initial step of the thermolysis by breaking the O-NO~2 bond (into two radicals) has low activation energy. However, cyclo-cleavage reaction via the transfer of α-H with the products RCHO and HONO has much high activation energy.

Key words: MOLECULAR ORBITAL METHOD, THERMOLYSIS, PENTAERYTHRITOL P, NITRIC-ESTER-COMPOUND EXPLOSIVES, SELF-CONSISTENT FIELD, CONFORMATION, MOLECULAR STRUCTURE

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