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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。
After the synthesis of 1-phenyl-3-methyl-4-p-chlorobenzoyl-5-pyrazolone (abbreviated PM4ClBP) Schiff base of L-valine methyl ester and its Co (Ⅱ) The two compounds were then quantified using the Gaussian03 program. The results show that the frontier molecular orbital energy difference △ E of the complex is slightly smaller than that of the ligand, and the activity of the complex is slightly stronger than that of the ligand. The contribution of Co ~ (2+) to the lowest empty orbitals is high, and the ability of accepting electrons is strong, which makes the antibacterial activity of the complex stronger than that of the ligand. The presence of chlorine atoms has little effect on the activity of the compounds. The electrons participating in coordination N, O atoms have a strong ability to accept and transfer electrons. In the complex, Co (Ⅱ) is the active center.