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利用MOPAC软件中的PM3方法研究了2种新合成的噻吩类席夫碱化合物,量子化学计算结果表明分子中起生物活性作用的主要部位是噻吩环和吡唑啉环,它们可能具有生物活性;且分子内形成了负电荷空穴,易与金属离子形成稳定的配合物,预示了可能的配位位置。
Two kinds of newly synthesized thiophene Schiff base compounds were studied by PM3 method in MOPAC software. The results of quantum chemical calculations show that the main part of the molecule which is biologically active is thiophene ring and pyrazoline ring, which may have biological activity. And the formation of a negative charge hole within the molecule, easy to form a stable complex with metal ions, indicating possible coordination positions.