硫脲与铜离子配位作用的密度泛函理论研究

Density Functional Theory Study for the Coordination between Thiourea and Copper Ion

采用密度泛函理论B3LYP方法研究硫脲与铜离子配位作用特征。计算结果显示,硫脲N原子比S原子更容易与铜离子配位,前者作用能高于后者约41.6 kJ?mol^(-1),双齿配位作用能介于两种单齿配位模式之间。单齿N原子配合物自然键轨道NBO分析显示,N的2s、2p价轨道与铜离子的3d轨道存在一定成键作用。

The coordination between thiourea and copper ion was theoretical studied using density functional theory(DFT)B3LYP method.The results showed that the preferred coordination site was N atom,and significantly higher interaction energy wasfound to be about41.6kJ.mol-1;on the other hand,moderately coordination ability was discovered for the bidentate coordinationcomplex.Later NBO analysis of complex with only N atom acting as coordination site suggested that the orbital overlap occurred tothe3d orbital of copper ion and2s as well as2p orbital of N atom.