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以磺胺嘧啶为模型化合物,基于量子化学密度泛函理论(DFT),通过结构优化及相互作用能的计算,预测Mg2+与磺胺嘧啶形成1∶1配合物的结构.结果表明,Mg2+和磺酰胺基的N和O原子配位,同时结合一个水分子;配合物磺酰胺基的键长、键角和二面角发生明显变化.基于含时密度泛函理论(TD-DFT)方法,计算磺胺嘧啶及其配合物的吸光性质.结果表明,Mg2+的配位作用影响前线分子轨道分布和能级,体系吸收光谱发生红移,增强了磺胺嘧啶的吸光能力,实验验证与计算结果基本一致.
Using sulfadiazine as a model compound, the structure of the 1: 1 complex between Mg 2+ and sulfadiazine was predicted based on quantum chemical density functional theory (DFT) through structural optimization and interaction energy calculations. The results showed that Mg 2+ and sulfonamido The coordination of N and O atoms with one water molecule at the same time, the bond length, the bond angle and the dihedral angle of the sulfonamido groups changed obviously.According to the time-dependent density functional theory (TD-DFT) method, the sulfadiazine The results show that the coordination of Mg2 + affects the frontier molecular orbital distribution and energy level, and the absorption spectrum of the system shifts red-shifted, which enhances the absorption capacity of sulfadiazine. The experimental verification and calculation results are basically consistent.