氨基酸席夫碱及其Co(Ⅱ)配合物的合成与量化计算  

Quantum chemistry calculation and synthesis of amino acide schiff base and Co(Ⅱ) compound

作　　者：杜聪[1] 张欣[1] 陈丹[1] 黄萌[1] 

机构地区：[1]天津师范大学化学与生命科学学院,天津300387

出　　处：《计算机与应用化学》2010年第4期470-474,共5页Computers and Applied Chemistry

摘　　要：合成1-苯基-3-甲基-4-对氯苯甲酰基-5-吡唑啉酮(简称PM4ClBP)缩L-缬氨酸甲酯席夫碱及其Co(Ⅱ)配合物之后,再用Gaussian03程序量化计算2种化合物。结果表明,配合物的前线分子轨道能量差△E比配体的能量差稍小,配合物的活性稍强于配体。Co^(2+)对最低空轨道的贡献很大,接受电子的能力很强,使配合物的抑菌活性强于配体,氯原子存在与否对化合物的活性影响不大。参与配位的N、O原子的电子具有很强的接受和转移电子的能力,在配合物中Co(Ⅱ)是活性中心。Schiff base and its Co（Ⅱ） compound was synthesized,which were derived from 1-phenyl-3-methyl-4-（p-chlor-benzyl）-5- pyrazolone（PM4CIBP） and L-valine methyl ester.Quantum chemistry calculations method was performed on them with Gaussian03. The results indicated that Co（Ⅱ） had greater contrition to LUMO and strong capability of accepting the electron,so complex had better antibacterial activity than ligand.The activities of the compounds were not affected by atom chlorine.The electrons of coordinated N and O atoms have strong capability of accepting and transferring electrons,but the Co（Ⅱ）is the active center of the compounds.

关 键 词：席夫碱 化合物 合成 量化计算 

分 类 号：O641.1[理学—物理化学]