| 硝酸酯热分解的机理 |
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| 引用本文： | 曾秀琳,王凤武,方文彦,李芬.硝酸酯热分解的机理[J].计算机与应用化学,2010,27(2). |
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| 作者姓名： | 曾秀琳 王凤武 方文彦 李芬 |
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| 作者单位： | 淮南师范学院化学系,安徽,淮南,232001 |
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| 摘 要： | 分别在B3LYP/6-31G(d)、B3LYP/6-31+G(d)、B3P86/6-31G(d)和B3P86/6-31+G(d)的理论水平下,计算5种硝酸酯分子的一个-NO_2断裂后,其自由基NPO、IPO、EHO、Tri-EGON和Tetra-EGON的后续裂解反应,阐明5种自由基最可能发生裂解的方式,即与氧原子相连的碳原子发生C-C键的均裂。总之,在自由基的裂解反应中,一般不会产生具有更多孤对电子的物质。
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| 关 键 词： | 密度泛函理论 硝酸酯 热解机理 键裂解能 均裂 |
Research on pyrolysis mechanism of nitrates |
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| Zeng Xiulin,Wang Fengwu,Fang Wenyan,Li Fen.Research on pyrolysis mechanism of nitrates[J].Computers and Applied Chemistry,2010,27(2). |
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| Authors: | Zeng Xiulin Wang Fengwu Fang Wenyan Li Fen |
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| Abstract: | Under B3LYP/6-31G~*,B3LYP/6-31+G~*,B3P86/6-31G~*,and B3P86/6-31+G~* levels,the continued dissociation of NPO,IPO,EHO,Tri-EGON and Tetra-EGON radicals are studied.The possibly pyrolysis maimers of radicals are carbon-carbon bond-fission taking place at the carbon atom adjacent to the oxygen atom.The thermal decomposition of radicals indicates that reaction is unlikely to produce substance with mole lone palr electron. |
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| Keywords: | density functional theory(DFT) nitrate pyrolysis mechanism bond dissociation energy(BDE) homolysis |
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