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采用DFT方法,对两个基于ICT原理的氮杂18-冠-6光化学传感器及其与Na~+、K~+、Mg~(2+)、Ca~(2+)的配合物进行了理论研究.并在B3LYP/6-31+G(d,p)理论水平上对所有分子进行了几何构型优化,优化构型及部分参数表明配合物中冠醚环上氮原子与香豆素基团平面化程度显著增加,尤其是两配体与Ca~(2+)的配合物.另外,据NBO分析结果可知,冠醚环上的氮原子不同程度地参与了与金属离子的配位.以上两种现象均会对分子内电荷转移产生影响.为了说明两现象相互作用使配体对金属离子产生的选择性,本文还利用TD-DFT方法,对配体及配合物的紫外吸收进行了计算和分析,结果显示两个配体均对Ca~(2+)有较高选择性.
Two DTA methods based on the ICT principle of aza-18-crown-6 photochemical sensors and their complexes with Na ~ +, K ~ +, Mg ~ (2+) and Ca ~ The geometrical configurations of all the molecules were optimized at B3LYP / 6-31 + G (d, p) theoretical level. The optimized configuration and some parameters showed that the nitrogen atom on the crown ether ring and the coumarin group In particular, the complex between the two ligands and Ca 2+ also shows a significant increase in the degree of planarization. In addition, according to the results of NBO analysis, the nitrogen atoms on the crown ether ring are involved in the coordination with metal ions to varying degrees. Both of the above phenomena will affect the intramolecular charge transfer.In order to illustrate the interaction between the two ligands to produce the metal ion selectivity, this paper also uses the TD-DFT method, the ligand and the complexes of UV absorption were Calculated and analyzed, the results showed that both ligands have higher selectivity for Ca ~ (2+).