| 多元硝酸酯热解反应的理论研究 |
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| 引用本文： | 贡雪东,肖鹤鸣. 多元硝酸酯热解反应的理论研究[J]. 物理化学学报, 1998, 14(1): 33-38. DOI: 10.3866/PKU.WHXB19980107 |
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| 作者姓名： | 贡雪东 肖鹤鸣 |
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| 作者单位： | Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094 |
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| 基金项目： | 国防科工委兵总兵器科技预研基金 |
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| 摘 要： | 运用SCF-MO－AM1方法，在RHF和UHF水平上，计算研究了四种多元硝酸酯在12种稳定构象下的热解反应．均裂氧硝基键（O-NO2）产生RCH2O·和·NO2的活化能较低，是硝酸酯热解的主要途径；通过α－H转移产生RCHO和HONO的环消除反应具有较高活化能均裂ONO2键的活化能与该键的Wiberg键级之间存在良好的线性关系
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| 关 键 词： | 硝酸酯 构象 热解反应 活化能 AMl方法 RHF计算 UHF计算 |
| 收稿时间： | 1997-04-28 |
| 修稿时间： | 1997-06-16 |
Theoretical Studies on the Pyrolysis of Polynitric Esters |
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| Gong Xudeong, Xiao Heming. Theoretical Studies on the Pyrolysis of Polynitric Esters[J]. Acta Physico-Chimica Sinica, 1998, 14(1): 33-38. DOI: 10.3866/PKU.WHXB19980107 |
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| Authors: | Gong Xudeong Xiao Heming |
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| Affiliation: | Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094 |
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| Abstract: | The pyrolysis reactions of four polynitric esters at twelve conformations have been calculated using SCF-MO-AM1 method at RHF and UHF levels respectively. It has been found that homolysis of O-NO2 bond into two radicals RCH2O•and •NO2 has lower activation energy and is the main path way of pyrolysis. α-H transition elimination reaction of breaking O-NO2with the products RCHO and HONO has quite high activation energy. A good linear relationship exists between the activation energy of homolysis of O-NO2 and the Wiberg bond order of this bond. |
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| Keywords: | Nitric esters Conformation Pyrolysis Activation energy AM1 method RHF calculation UHF calculation |
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