| 3-芳胺甲烯基-5,6-二氢-二氢吡喃-2,4-二酮类化合物催化氢化反应选择性的理论研究 |
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| 引用本文： | 方亚寅,沈荣欣,孙宏伟,袁满雪,刘洁,李正名,赖城明.3-芳胺甲烯基-5,6-二氢-二氢吡喃-2,4-二酮类化合物催化氢化反应选择性的理论研究[J].高等学校化学学报,2002,23(6):1056-1059. |
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| 作者姓名： | 方亚寅 沈荣欣 孙宏伟 袁满雪 刘洁 李正名 赖城明 |
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| 作者单位： | 1. 徐州师范大学化学系, 徐州 221009;
2. 南开大学化学学院, 天津 300071;
3. 南开大学元素有机化学国家重点实验室, 天津 300071 |
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| 基金项目： | 国家自然科学基金，教育部高校骨干教师资助计划，29832050，，， |
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| 摘 要： | 用分子力学方法、AM1半经验方法以及从头算密度泛函B3LYP/6-311G**方法研究了3-芳胺甲烯基-5,6-二氢-二氢吡喃-2,4-二酮类化合物在催化氢化反应中影响反应选择性的因素,结果表明,R基团对自由基中间物稳定性的影响决定了反应选择性.
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| 关 键 词： | 反应选择性 催化氢化 3-芳胺甲烯基-5 6-二氢-二氢吡喃-2 4-二酮 密度泛涵 AM1 |
| 文章编号： | 0251-0790(2002)06-1056-04 |
| 收稿时间： | 2001-02-19 |
Theoretical Study on the Reaction Selectivity of the Catalytic Hydrogenation of 3-Analinomethylidene-5,6-2H-dihydropyran-2,4-diones |
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| FANG Ya Yin ,SHEN Rong Xin ,SUN Hong Wei ,YUAN Man Xue ,LIU Jie ,LI Zheng Ming ,LAI Cheng Ming.Theoretical Study on the Reaction Selectivity of the Catalytic Hydrogenation of 3-Analinomethylidene-5,6-2H-dihydropyran-2,4-diones[J].Chemical Research In Chinese Universities,2002,23(6):1056-1059. |
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| Authors: | FANG Ya Yin SHEN Rong Xin SUN Hong Wei YUAN Man Xue LIU Jie LI Zheng Ming LAI Cheng Ming |
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| Institution: | 1. Department of Chemistry, Xuzhou Normal University, Xuzhou 221009, China;
2. Department of Chemistry, Nankai University, Tianjin 300071, China;
3. State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China |
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| Abstract: | Based on diverse groups(R), which located on the 6 substituted site of the dihydropyrandione ring, the final products obtained from the catalytic hydrogenation of 3 analinomethylidene 5,6 2H dihydropyran 2,4 diones are very different. The selectivity of the title reaction has been studied by means of B3LYP/6 311G ** , AM1 semi empirical method and molecular mechanics (Tripos force field). The results obtained show that the reaction selectivity is decided by the stability of radical intermediate at the first step and the stability is affected by group R. |
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| Keywords: | Reaction selectivity Catalytic hydrogenation Dihydropyrandione DFT AM1 |
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