Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (05): 389-393.doi: 10.3866/PKU.WHXB20020502

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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

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