| 2-硅萘与甲醛及二苯甲酮环加成反应的理论研究 |
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| 引用本文： | 王岩,曾小兰,于永生,陈东辉.2-硅萘与甲醛及二苯甲酮环加成反应的理论研究[J].分子科学学报,2010,26(1). |
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| 作者姓名： | 王岩 曾小兰 于永生 陈东辉 |
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| 作者单位： | 信阳师范学院化学化工学院,河南,信阳,464000 |
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| 基金项目： | 河南省自然科学基金资助项目(092300410207);;信阳师范学院青年骨干教师计划资助项目 |
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| 摘 要： | 采用密度泛函理论(DFT)方法在B3LYP/6-311G**水平研究了2-硅萘与甲醛和二苯甲酮的2+2]和4+2]杂环加成反应的微观机理、势能剖面,考察取代基和苯溶剂对反应势能剖面的影响.计算结果表明,所研究反应均以协同但非同步的方式进行.羰基C原子上的苯取代基不利于反应的进行,而2-硅萘分子中Si原子上的C(CH3)3,CCl3及NH2取代基均有利于反应的进行.苯溶剂对所研究反应的势能剖面影响不大.2+2]反应比相应的4+2]反应容易进行,此结果与实验一致.
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| 关 键 词： | 2-硅萘 甲醛 二苯甲酮 环加成反应 反应机理 密度泛函理论 |
Theoretical studies on the cycloaddition reactions of 2-silanaphthlenes with formaldehyde and benzophenone |
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| WANG Yan,ZENG Xiao-lan,YU Yong-sheng,CHEN Dong-hui.Theoretical studies on the cycloaddition reactions of 2-silanaphthlenes with formaldehyde and benzophenone[J].Journal of Molecular Science,2010,26(1). |
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| Authors: | WANG Yan ZENG Xiao-lan YU Yong-sheng CHEN Dong-hui |
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| Affiliation: | College of Chemistry and Chemical Engineering;Xinyang Normal University;Xinyang 464000;China |
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| Abstract: | The mechanism and potential energy surface of 2+2] and 4+2] hetero-cycloaddition reactions of 2-silanaphthlenes with formaldehyde and benzophenone were investigated using density functional theory (DFT) calculations at the B3LYP/6-311G** level.The influences of substituents and benzene as solvent on the potential energy surface of reactions were explored.The results show that all of studied reactions proceed via a concerted but asynchronous way.Phenyl groups at C atom of carbonyl disfavor the hetero-cyclo... |
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| Keywords: | 2-silanaphthlene formaldehyde benzophenone cycloaddition reaction reaction mechanism density functional theory |
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