物理化学学报 >> 2002, Vol. 18 >> Issue (05): 389-393.doi: 10.3866/PKU.WHXB20020502

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TTA的席夫反应和分子力学、量化计算

王瑾玲;郁铭;杨云;缪方明   

  1. 天津师范大学晶体化学研究所, 天津　300074;天津轻工业学院, 天津　300222
  • 收稿日期:2001-09-06 修回日期:2001-11-21 发布日期:2002-05-15
  • 通讯作者: 王瑾玲 E-mail:wangjinling43@eyou.com

Synthesis, Molecular Mechnism and Quantum Chemistry Calculation of

Wang Jin-Ling;Yu Ming;Yang Yun;Miao Fang-Ming   

  1. Institue of Chemical Crystallography, Tianjin Normal University,Tianjin　300074;The College of Tianjin Light Industry, Tianjin　300222
  • Received:2001-09-06 Revised:2001-11-21 Published:2002-05-15
  • Contact: Wang Jin-Ling E-mail:wangjinling43@eyou.com

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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.

关键词: 席夫碱, 席夫反应, 分子力学计算, 量化计算, 机理分析

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.

Key words: Schiff base, Schiff reactions, Molecular mechanism calculation, 　Quantum chemistry calculation, Mechanism analysis