| 亚甲基环丙烷与1,3-双羰基化合物自由基不对称环加成反应的密度泛函研究 |
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| 引用本文： | 张宝辉,李明,申伟,李英,王司雷.亚甲基环丙烷与1,3-双羰基化合物自由基不对称环加成反应的密度泛函研究[J].西南农业大学学报,2007,29(3):59-66. |
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| 作者姓名： | 张宝辉 李明 申伟 李英 王司雷 |
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| 作者单位： | 西南大学化学化工学院,重庆400715 |
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| 基金项目： | 教育部科学技术重点项目（No.104263）. |
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| 摘 要： | 用密度泛函方法（DFT）研究了亚甲基环丙烷与1，3-双羰基化合物自由基不对称环加成反应的机理-在B3LYP／6—311G＊＊水平上优化了反应势能面上各稳定点的几何结构．结果表明反应是吸热的，亚甲基环丙烷与双羰基化合物的手性自由基加合物的生成是整个反应的手性决定步骤．理论预测的主要产物是与实验吻合的呋喃环衍生物．
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| 关 键 词： | 亚甲基环丙烷 不对称环加成 密度泛函 反应机理 |
| 文章编号： | 1000-2642（2007）03-0059-08 |
| 修稿时间： | 2006-06-13 |
DFT Study of Asymmetrical Annular-Addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compound Free Radicals |
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| ZHANG SHEN Wei, Bao-hui, LI LI Ying, Ming, WANG Si-lei.DFT Study of Asymmetrical Annular-Addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compound Free Radicals[J].Journal of Southwest Agricultural University,2007,29(3):59-66. |
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| Authors: | ZHANG SHEN Wei Bao-hui LI LI Ying Ming WANG Si-lei |
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| Institution: | School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China |
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| Abstract: | In the present work,the density functional theory(DFT) is employed to study the mechanism of the asymmetrical annular-addition of methylenecyclopropanes(MCPs) with 1,3-dicarbonyl compound radicals.All predicted structures of the stationary points on the potential energy profile are optimized at the B3LYP/6-311G(d,p) level.The results show that this annular-addition process is endothermic.The chiral-determining step is the formation of the chiral free radical complex.The dominant products predicted theoretically are furan-ring derivatives,which is in agreement with the results in the experiment. |
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| Keywords: | methylenecyclopropanes Asymmetrical annular-addition DFT Mechanism of reaction |
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