| 蒽和环戊二烯酸酐化合物Diels-Alder反应的理论计算 |
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| 引用本文： | 徐文媛,徐娜娜,唐静,杜瑞焕,李敏,胡林. 蒽和环戊二烯酸酐化合物Diels-Alder反应的理论计算[J]. 华东交通大学学报, 2012, 29(3): 7-10 |
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| 作者姓名： | 徐文媛 徐娜娜 唐静 杜瑞焕 李敏 胡林 |
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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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| 摘 要： | 拟为蒽衍生物,醛类和苯甲酰氯的Diels-Alder反应研究提供理论参考,应用量子化学中的密度泛函(B3LYP16-31G(d,p))理论,对蒽和环戊二烯酸酐化合物Diels-Alder反应机理进行了计算。结果表明,反应中所涉及的碳碳键生成与断裂是协同过程;环戊二烯酸酐化合物平行接近蒽,使得轨道最大重迭。反应符合前线轨道理论;反应是放热的,与实验结果一致;热力学与动力学研究结果一致。
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| 关 键 词： | 蒽 环戊二烯酸酐化合物 Diels-Alder反应 B3LYP16-31G(d,p) |
Theoretical Calculation on the Diels-Alder Reaction of Anthracene and Cyclopentadiene Anhydride Compound |
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| Xu Wenyuan , Xu Nana , Tang Jing , Du Ruihuan , Li Min , Hu Lin. Theoretical Calculation on the Diels-Alder Reaction of Anthracene and Cyclopentadiene Anhydride Compound[J]. Journal of East China Jiaotong University, 2012, 29(3): 7-10 |
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| Authors: | Xu Wenyuan Xu Nana Tang Jing Du Ruihuan Li Min Hu Lin |
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| Affiliation: | (School of Basic Sciences,East China Jiaotong University,Nanchang 330013,China) |
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| Abstract: | In order to provide theoretical reference for the Diels-Alder reaction research of anthracene derivative,aldehydes and benzoyl chloride,B3LYP/6-31G(d,p)theory is used to calculate the Diels-Alder reaction mechanism of anthracene and cyclopentadiene anhydride compound.The results indicate that the reactions of carbon-carbon bonds formation and fracture are concerted and synchronous processes.Cyclopentadiene anhydride compound is parallel approach to anthracene,orbits reaching maximal overlapping sequence.Reactions are in full agreement with frontier orbital theory.Reactions are exothermic reactions,which are accordance with experimental observations.The thermodynamic results are consistent with kinetics. |
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| Keywords: | anthracene cyclopentadiene anhydride Diels-Alder reaction B3LYP/6-31G(d,p) |
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