PMBP缩氨基酸酯类席夫碱的量子化学研究

【目的】通过量子化学计算结果，探讨1-苯基-3-甲基-4苯甲酰基-5-吡唑啉酮（PMBP）缩氨基酸酯类席夫碱配体与金属离子的配位能力。【方法】运用Gaussian98程序，采用密度泛函理论B3LYP／6-31G方法对4个PMBP缩氨基酸酯类席夫碱化合物进行了量子化学计算。【结果】4个化合物的原子静电荷中负电荷大都分布在N和O原子上；占有轨道的贡献也主要来源于O和N原子；PMBP缩苯丙氨酸乙酯和PMBP缩色氨酸乙酯的静电势分布图上有多个突起的鞍部。【结论】PMBP缩苯丙氨酸乙酯和PMBP缩色氨酸乙酯，比PMBP缩甘氨酸乙酯和PMBP缩蛋氨酸乙酯更易形成金属配合物。

Quantum chemistry studies of schiff bases derived from PMBP with amino acid esters

Objective] To study the different coordinate potency of the schiff bases derived from 1-phenyl-3-thenthyl-4-benzoyl- pyrazolin-5-one with amino acid esters. Methods] Using DFF with B3LYP/6-31G basis sets by Gaussian 98 program. Results] In the calculated four compounds, negative charges mainly locate at N and O atoms, then, the contributions to frontier oc- cupied molecular orbital were mainly due to N and O atoms, also. In electrostatic surface potential＇s distribution diagrams of PMBP-phenylane ethyl ester and PMBP-tripine ethyl, there were some prominent saddles. Conclusions] PMBP-phenylane ethyl ester and PMBP-tripine ethyl ester have stronger coordinate potency than PMBP-methionine ethyl ester and PMBP-glycine ethyl ester.