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为揭示8-羟基喹啉树脂对Cu~(2+)高选择性吸附的本质原因,采用密度泛函B3LYP方法系统研究8-羟基喹啉与Cu~(2+)配位作用方式与作用特点.能量计算结果表明去质子的8-羟基喹啉阴离子与Cu~(2+)作用最强,相互作用能最高,其次是反式8-羟基喹啉,而顺式配体作用最弱;同时,金属离子与一个配体配位所得产物LCu~(2+)与配体配位能力显著降低.轨道分析表明金属离子主要以3d轨道与配体的2p轨道重叠,且以σ成键作用为主.静电势计算结果显示去质子的8-羟基喹啉阴离子静电势最负,导致配位能力明显高于中性配体;且金属离子与配体配位后,正的静电势显著降低,由此导致与配体配位能力减弱.
In order to reveal the essential reasons for the high selective adsorption of Cu 2+ by 8-hydroxyquinoline resin, the density functional theory (B3LYP) method was used to systematically study the coordination mode and action characteristics of 8-hydroxyquinoline and Cu 2+ The calculated results of energy show that the deprotonated 8-hydroxyquinoline anion has the strongest interaction with Cu 2+ and the highest interaction energy, followed by trans-8-hydroxyquinoline, while the cis-ligand has the weakest effect. Meanwhile, , The coordination ability of LCu ~ (2+) with the ligand of a metal ion decreased remarkably with the ligand.The orbital analysis showed that the metal ion mainly overlaps the 2p orbit of the ligand with the 3d orbital and the σ bond is The results of electrostatic potentials showed that the deprotonated 8-hydroxyquinoline anion had the lowest electrostatic potential, resulting in a significantly higher coordination ability than that of the neutral ligand. With the coordination of the metal ion and the ligand, the positive electrostatic potential was significantly reduced, As a result, the coordination ability with the ligand is weakened.