苯甲酰丙酮反应位点预测及金属配合物的合成、表征和抑菌活性

运用Gaussian98软件包,采用密度泛函方法,在B3LYP/6-31G基组水平上,对苯甲酰丙酮进行了结构优化、频率分析和NBO轨道分析。结合前线分子轨道能量和原子净电荷等,推导出化合物可能的活性部位是β-二酮的氧原子。利用频率分析的结果对样品的红外光谱图进行了指认。合成并表征了苯甲酰丙酮的铜、锌配合物,确定了金属配合物的可能配位点,结果与量化计算的结果一致。采用单片纸碟法测定了配合物的抑菌活性,结果表明,苯甲酰丙酮的铜配合物抑菌活性好于对照物阿莫西林。

Reactivity Prediction of Benzoyl Acetone and Synthesis, Characterization, Antibacterial Activities of Its Metal Complexes

The geometry optimization, frequency and NBO orbit analysis of benzoyl acetone were performed using Ganssian98 package with density functional methods at the B3LYP/6-31G group level. According to the front molecular orbit energy, atom net charge et al, the two oxygen atoms of 13-diketone were deduced as the main reactivity atoms of the compound and the infrared spectra was identified by the application of frequency analysis results. The copper and zinc complexes of benzoyl acetone were synthesized and characterized by IR and UV, the possible reactivity atoms was deduced which is agree with the results of quantitative calculation. The antibacterial activity test of the complexes at different concentrations against Escherichia coli and Bacillus subtilis were performed using disc diffusion method. The results indicate that copper complex possesses better antibacterial activity than the referencing Amoxicillin.