| SnCl4和DMF作用下1-三氯锡烷基-2,3-丁二烯与甲醛反应机理的理论研究 |
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| 引用本文： | 徐开来,谢代前,鄢国森. SnCl4和DMF作用下1-三氯锡烷基-2,3-丁二烯与甲醛反应机理的理论研究[J]. 化学学报, 2004, 62(20): 2003-2006,F006 |
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| 作者姓名： | 徐开来 谢代前 鄢国森 |
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| 作者单位： | 四川大学化学学院,成都,610064;四川大学化学学院,成都,610064;南京大学化学系,理论与计算化学研究所,南京,210093 |
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| 基金项目： | 国家自然科学基金(No.30370337),教育部"高校青年教师奖"和南京大学引进人才启动基金资助项目. |
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| 摘 要： | 用密度泛函理论方法在B3LYP/6-31G^**水平上研究了SnCl4和DMF作用下1-三氯锡烷基-2,3．丁二烯与甲醛的反应机理．优化得到各驻点的几何构型,通过振动分析和内禀反应坐标对过渡态进行了确认．计算得到两条反应路径．研究表明,反应具有很强的选择性,主要得到DMF作用下1-三氯锡烷基-2,3-丁二烯与甲醛直接反应的产物．计算结果与实验事实一致．
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| 关 键 词： | 1-三氯锡烷基-2 3-丁二烯 甲醛 DMF SnCl4 B3LYP |
Theoretical Studies on Mechanism of Reaction of 1-Trichlorostannyl-2,3-butadiene with Formaldehyde Involving SnCl4 and DMF |
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| XU,Kai-Lai,XIE,Dai-Qian,YAN,Guo-Sen. Theoretical Studies on Mechanism of Reaction of 1-Trichlorostannyl-2,3-butadiene with Formaldehyde Involving SnCl4 and DMF[J]. Acta Chimica Sinica, 2004, 62(20): 2003-2006,F006 |
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| Authors: | XU Kai-Lai XIE Dai-Qian YAN Guo-Sen |
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| Affiliation: | XU,Kai-Lai~a XIE,Dai-Qian~ |
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| Abstract: | The mechanism of the reaction of 1-trichlorostannyl-2,3-butadiene with formaldehyde involving SnCl_4 and DMF has been studied by using the density functional method at the B3LYP/6-31G~(**) level. The structures and energies of the stationary points were calculated to produce the activation barriers. The transition states were confirmed by using vibration analysis and IRC calculations. Two reaction pathways were obtained and discussed. The results show that the reactions take place with high regioselectivity and mainly produce the product of the reaction of the 1-trichlorostannyl-2,3-butadiene with formaldehyde involving DMF, in good agreement with the available experiments. |
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| Keywords: | trichlorostannyl-2 3-butadiene formaldehyde DMF SnCl_4 B3LYP |
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