| 季戊四醇四硝酸酯的分子结构和热解机理 |
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| 引用本文： | 贡雪东,肖鹤鸣,高贫. 季戊四醇四硝酸酯的分子结构和热解机理[J]. 有机化学, 1997, 17(6): 513-519 |
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| 作者姓名： | 贡雪东 肖鹤鸣 高贫 |
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| 作者单位： | 南京理工大学化学系，南京理工大学化学系，常州市钟楼区环境监测站 江苏，南京，210094，江苏，南京，210094，江苏，常州，213002 |
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| 摘 要： | 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。
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| 关 键 词： | 分子结构 热解 自洽场 构象 季戊四醇 P 分子轨道方法 硝酸酯类炸药 |
The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate |
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| GONG Xue - Dong,XIAO He - Ming. The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate[J]. Chinese Journal of Organic Chemistry, 1997, 17(6): 513-519 |
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| Authors: | GONG Xue - Dong XIAO He - Ming |
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| Abstract: | The molecular structure and mechanism of thermolysis of pentaerythritol tetranitrate (PETN) have been studied by full optimization calculalions using SCF- AMI -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 - NO2 bond(into two radicals) has low activation energy. However, cyclo - cleavage reaction via the transfer of a -H with the products RCHO and HONO has much high activation energy. |
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| Keywords: | pentaerythritol tetranitrate molecular structure thermolysis AM1 methods |
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