| （E）-1,3-丁二烯磷酸二乙酯和亚硝基甲烷杂D-A反应机理的理论计算 |
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| 引用本文： | 徐文媛,唐静,徐娜娜,杜瑞焕.（E）-1,3-丁二烯磷酸二乙酯和亚硝基甲烷杂D-A反应机理的理论计算[J].青岛化工学院学报(自然科学版),2013(6):551-554. |
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| 作者姓名： | 徐文媛 唐静 徐娜娜 杜瑞焕 |
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| 作者单位： | 华东交通大学基础科学学院,江西南昌330013 |
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| 基金项目： | 国家自然科学基金项目（21163005,31160187）. |
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| 摘 要： | 采用密度泛函理论（DFT）在B3LYP/6-311G（d,p）水平上,对（E）-1,3-丁二烯磷酸二乙酯和亚硝基甲烷杂Diels-Alder反应机理进行了理论计算.结果表明：反应为协同过程,C-O、C-N键的生成和断裂协同进行;亚硝基甲烷平行接近（E）-1,3-丁二烯磷酸二乙酯,使得轨道最大重叠;反应是放热的,符合实验结果;前线轨道理论、热力学和动力学对本体系的研究结果一致.
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| 关 键 词： | （E）-1 3-丁二烯磷酸二乙酯亚硝基甲烷 Diels-Alder反应 DFT |
Theoretical Calculation of Hetero Diels-Alder Reaction Between （E）-Diethylbuta-1,3-dienylphosphonate and Nitrosomethane |
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| XU Wen-yuan,TANG Jing,XU Na-na,DU Rui-huan.Theoretical Calculation of Hetero Diels-Alder Reaction Between （E）-Diethylbuta-1,3-dienylphosphonate and Nitrosomethane[J].Journal of Qingdao Institute of Chemical Technology(Natural Science Edition),2013(6):551-554. |
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| Authors: | XU Wen-yuan TANG Jing XU Na-na DU Rui-huan |
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| Institution: | 1.School of Basic Science, East China Jiaotong University, Nanchang 330013, China;) |
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| Abstract: | The theoretical calculation of hetero Diels-Alder reaction between （E）-diethylbuta-1,3-dienylphosphonate and nitrosomethane was carried out by DFT method at B3LYP/6-311G（d,p） level.The results showed that the reaction was a concerted reaction,and the formation and breaking of C-O and C-N bonds were concerted.Nitrosomethane approaches parallelly to （E）-diethylbuta-1,3-dienylphosphonate to make the orbits reach maximum overlapping sequence.The reaction is in agreement with frontier orbital theory.The reaction is exothermic,which is in accordance well with experimental observations.The studying results of this reaction using thermodynamics,kinetics and frontier orbital theory are consistent. |
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| Keywords: | （E）-diethylbuta-1 3-dienylphosphonate nitrosomethane Diels-Alder reaction DFT |
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