摘要
采用DFT/B3LYP方法系统研究新型N-杂环双卡宾与MF(M=Cu+、Ag+、Au+)的配位作用特点.计算结果表明,C2、C4位点配合物稳定性顺序为:C2/C4-AuF>C2/C4-CuF>C2/C4-AgF,并且C2、C4位点均是很好的金属作用位点,易与金属离子形成稳定配合物.采用DFT活性指数讨论金属配合物稳定性特点及亲核性的变化特点,并且利用配合物前线轨道分析配离子与配体间共价作用特点.进一步系统研究极性溶剂对配合物作用的影响,发现在极性溶剂中,金属离子选择性规律与气相一致,但配合物的稳定性显著降低.
The interaction of abnormal N-heterocyclic dicarbene and MF（M=Cu＋、 Ag＋、Au＋）has been studied using Density Functional Theory B3LYP methods.The results showed that the stability of C2and C4metalated complexes was C2/C4-AuFC2/C4-CuF C2/C4-AgF.Moreover,the C4atom,as well as C2,was a good metal cations coordinate site. Furthermore,the stability and nucleofugality ability were depicted by the DFT reactivity indices.On the other hand,the covalent inetraction between NHC and MF was analysed by Frontier Orbital Theory.In addition,the influence of solvent has been included in the present paper,the results indicated that the stability order was in good agreement with the gas phase, nevertheless,the stability of each complexes dropped sharply.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2013年第4期12-17,共6页
Acta Scientiarum Naturalium Universitatis Nankaiensis
