| TTA的席夫反应和分子力学、量化计算 |
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| 引用本文： | 王瑾玲,郁铭,杨云,缪方明. TTA的席夫反应和分子力学、量化计算[J]. 物理化学学报, 2002, 18(5): 389-393. DOI: 10.3866/PKU.WHXB20020502 |
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| 作者姓名： | 王瑾玲 郁铭 杨云 缪方明 |
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| 作者单位： | Institue of Chemical Crystallography, Tianjin Normal University,Tianjin 300074;The College of Tianjin Light Industry, Tianjin 300222 |
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| 基金项目： | 天津市科委自然基金(003601711)资助项目 |
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| 摘 要： | 报导了噻吩甲酰三氟丙酮(TTA)与4 氨基安替比林(4 ATP)缩合反应生成的两个席夫碱化合物A和C,利用分子力学和分子动力学方法研究了该缩合反应可能生成的三个席夫碱化合物A、B和C的各种构象.从TTA的量化计算结果可以看出缩合反应生成的两个席夫碱化合物A和C是正确的.
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| 关 键 词： | 席夫碱 席夫反应 分子力学计算 量化计算 机理分析 |
| 收稿时间： | 2001-09-06 |
| 修稿时间： | 2001-11-21 |
Synthesis, Molecular Mechnism and Quantum Chemistry Calculation of Thenoyltrifluoroacetonantipyrine Schiff Base Compounds |
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| Wang Jin Ling Yu Ming Yang Yun Miao Fang Ming. Synthesis, Molecular Mechnism and Quantum Chemistry Calculation of Thenoyltrifluoroacetonantipyrine Schiff Base Compounds[J]. Acta Physico-Chimica Sinica, 2002, 18(5): 389-393. DOI: 10.3866/PKU.WHXB20020502 |
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| Authors: | Wang Jin Ling Yu Ming Yang Yun Miao Fang Ming |
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| Affiliation: | Institue of Chemical Crystallography, Tianjin Normal University,Tianjin 300074;The College of Tianjin Light Industry, Tianjin 300222 |
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| Abstract: | Two novel thenoyl Schiff base compounds(A and C) have been prepared from the reactions of thenoyltrifluoroacetone with 4 aminoantipyrine. The three Schiff base compounds(A, B and C), which might be prepared from the reactions, are studied using the molecular mechanism and molecular dynamic calculation methods. The results of the molecular mechanism calculation show that the compounds A, B and C are novel tridentate Schiff base ligands. The result of the quantum chemistry calculation for the thenoyltrifluoroacetone (TTA) indicates that the two products(A and C) from the Schiff reactions are normal. |
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| Keywords: | Schiff base Schiff reactions Molecular mechanism calculation Quantum chemistry calculation Mechanism analysis |
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