PMBP缩邻氨基酚席夫碱的量子化学计算与研究  

Quantum Chemistry Calculation of Schiff Base Derived from PMBP with o-Aminophenol

作　　者：张姝明[1] 贾永金[1] 王瑾玲[1] 

机构地区：[1]天津师范大学化学与生命科学学院

出　　处：《天津师范大学学报（自然科学版）》2004年第1期1-4,共4页Journal of Tianjin Normal University：Natural Science Edition

基　　金：天津市自然科学基金资助项目(003601711)

摘　　要：采用密度泛函(DFT)法在B3LYP/6-31G基组水平上,用Gaussian94程序软件对1-苯基-3-甲基-4-苯甲酰基-5-吡唑啉酮(PMBP)及PMBP缩邻氨基酚席夫碱进行了量子化学计算及其结构与生物活性的关系研究.结果表明,PMBP缩邻氨基酚席夫碱具有较高的稳定性、较好的反应活性和配位性能,并具有较强的抑菌活性,其配位能力和抑菌活性与实验测定结果一致.The quantum chemistry calculations of PMBP and the Schiff base derived from PMBP with o-aminophenol were performed by using Gaussian94 program and DFT method with B3LYP/6-31G basis sets on computer based on their crystal structure parameters. Their stability, reaction activity, coordination function, and relationship between structure and biological activity of the compounds had been studied. The results indicated that the Schiff base had better coordinating and antibacterial activities which were in accordance with the results of experiments.

关 键 词：PMBP缩邻氨基酚席夫碱 量子化学计算 密度泛函 1-苯基-3-甲基-4-苯甲酰基-5-吡唑啉酮 反应活性 螯合萃取剂 

分 类 号：O652.62[理学—分析化学] O641.121[理学—化学]