摘要
运用Gaussian94软件包,采用密度泛函方法,在B3LYP/6-31G基组水平上,对1-苯基-3-甲基-4-苯甲酰基-5-吡唑啉酮(PMBP)缩呋喃甲胺的晶体结构进行了量子化学计算,根据前线轨道能量和原子净电荷等量化参数,推导出化合物可能的活性部位为吡唑啉酮环上的氧原子和呋喃甲胺的氮原子.
A quantum chemistry calculation for the crystal structure of Schiff base derived from PMBP and furfuryl amine was performed by using Gaussian94 program and DFT with B3LYP/6-31G basis sets. The results showed that the active sites of the compound deduced with their quantum chemical parameters such as HOMO and LUMO orbital energies, atomic net charges,and so on could be the oxygen atom of the pyrazolinon and the nitrogen atom of the furfuryl amine.
出处
《天津师范大学学报（自然科学版）》
CAS
2004年第1期5-7,共3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)
