氯代1,3,5-三嗪与卤素离子非共价键相互作用的理论研究

Theoretical Study of Non-covalent Interactions between Chloro-1,3,5-triazine and Halogen Ion

在MP2/aug-cc-pVDZ计算水平上研究了氯代1,3,5-三嗪与卤素离子复合体系C3N3H2Cl.X-(X=F,Cl,Br,I)的氢键、卤键、π相互作用和电荷转移复合物结构和强度.计算显示这些相互作用强度顺序均表现为F->Cl->Br->I-.C3N3H2Cl.X-体系的氢键和卤键强度大于C6H5Cl.X-体系氢键和卤键强度.F-的各相互作用强度相差较大,而Cl-,Br-,I-的氢键、π相互作用和电荷转移作用强度相近,并且明显大于卤键强度.

The hydrogen-bond,halogen-bond,π interaction and charge transfer complexes in C3N3H2Cl.X-（X = F,Cl,Br,I） have been studied at the MP2/aug-cc-pVDZ level.The computational results indicate that all the interactions change in this order： F- Cl- Br- I-.The strength of hydrogen-bond and halogen-bond in C3N3H2Cl.X-is larger than that in C6H5Cl.X-.The interactions in C3N3H2Cl.F-exhibit obvious difference.The hydrogen-bond,π interaction and charge transfer interaction in C3N3H2Cl.Cl-,C3N3H2Cl.Br-and C3N3H2Cl.I-are similar,and are larger than halogen-bond.