论文部分内容阅读
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.
The coordination properties of 1,2,4-triazole carbene with Mg2 + and Zn2 + metal ions were investigated by density functional theory B3LYP method. The calculated results show that the interaction between Mg2 + and Zn2 + metal ions and C3 atom of NHC Carbine center is higher. The selectivity of Zn2 + was stronger in C3 and N1 sites, and the law of stability of complex was consistent with the law of interaction energy.Comparing the NBO bond-level to further reveal the function of coordination bond and the calculation of orbital energy level difference After the coordination of metal ions, the energy gap of the orbit decreases and the catalytic activity increases.The calculated electrostatic potential of xH plane of NHC molecule shows that the electrostatic potential of C3 site is more negative, so it is easier to coordinate with metal ions and more selective to metal ions .