【摘要】 采用密度泛函B3LYP方法研究1,2,4-三唑卡宾与Mg2+、Zn2+金属离子的配位特点.计算结果显示,Mg2+、Zn2+金属离子与NHC卡宾中心C3原子作用能更高,对此位点选择性更强;并且C3、N1位点均对Zn2+离子选择性更强,配合物稳定性规律与相互作用能规律一致.计算NBO键级进一步揭示配位键作用特点,轨道能级差计算显示金属离子配位后,配合物轨道能隙降低,催化活性增强.NHC分子xy平面静电势计算说明C3位点静电势更负,因此更易于与金属离子配位,对金属离子的选择性更强.更多还原

【Abstract】 The coordination characteristics of 1,2,4-triazole carbene and metal ions such as Mg2+ and Zn2+were systematically studied using the B3 LYP method.The results showed that carbene center C3 site was more preferred in comparison to N1 site and Zn2+was more preferred.The NBO bond order was used to better clarify the percentage of covalent or ionic ineraction of these metal bonds,and the frontier orbital calculations indicated decreased energy gap,then increased catalytic activity of these complexes.In addition,the influence of electrostatic potential was calculated and electrostatic potential of xyplane was plotted,more negative electrostatic potential was found for C3 site thus better coordination selectivity for metal ions.更多还原