关键词: 胺, 电荷转移络合物, 复合物, 三氯甲烷, 超分子结构, 密度函数

The theoretical study on a series of complexes forming from amine [ CH3NH2, (CH3)2NH and (CH3)3N] or ammonia (NH3), and CHCl3 via weak chemical interaction was carried out. The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d,p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method. The electronic structure and its related properties, e.g., regularities of the stability, the charge transfer between the donor and acceptor, and the change of geometric parameters of the complexes were investigated. The results show that the stability of the complexes is in the order: NH3－CHCl3 (Ⅰ) >CH3NH2-CHCl3(Ⅱ)>(CH3)2NH-CHCl3 (Ⅲ)>(CH3)3N-CHCl3(Ⅳ). There is an obvious charge - transfer in the process of forming the complexes. The stability of the series of complexes keeps a good linear relation to the CT amount, the energy gap △εL-H between LUMO and HOMO, and the distance of extended H - bond. In addition, it is also related to the atomic net charges of the donor center and acceptor center, etc. The analysis of the stability regularity of the complexes must be considered synthetically both of the covalent interaction and static charge interaction between the molecules. The calculation results can be better used to explain some experimental phenomean and regularities.

Key words: AMINES, CHARGE TRANSFER COMPLEX, COMPLEX, TRICHLOROMETHANE, SUPERMOLECULAR STRUCTURE