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以4种吡啶-4-甲醛缩氨基酸席夫碱配体及其相应的4种金属配合物为研究对象,分别对金黄色葡萄球菌和大肠杆菌2种细菌进行了抑菌实验,测定了最小抑菌浓度(MIC)。应用密度泛函理论(DFT)中的B3LYP方法,从分子前线轨道、键级、电荷分布等方面探讨这类化合物的结构与抑菌效果之间的关系,结果表明C=N健的键级越小,化合物分子的HOMO与LUMO之间的能量差(△E)越小,氮原子上的电子云密度越大,E_(HOMO)能量越高,抑菌效果越好,且抑菌活性部位可能在C=N和吡啶环上。
Four kinds of pyridine-4-carboxaldehyde amino acid Schiff base ligands and their corresponding four kinds of metal complexes were studied. The antibacterial activities of two kinds of bacteria, Staphylococcus aureus and Escherichia coli, were tested. The minimum inhibitory concentration Bacterial concentration (MIC). The relationship between the structure of these compounds and the antibacterial activity was explored from the molecular frontier orbital, bond order and charge distribution using the B3LYP method in density functional theory (DFT). The results showed that the bond order of C = N The smaller the energy difference (△ E) between HOMO and LUMO, the larger the electron density on the nitrogen atom and the higher the energy of HOMO, the better the antibacterial activity is and the antibacterial activity site may be On C = N and pyridine ring.