Study on Complexes between Nitrogenous Aromatic Compounds and CHCl₃ with DFT Method

The theoretical study on a series of complexes between nitrogenous aromatic compounds （C₄H₅N, C₆H₅NH₂, C₅H₄NCl, C₅H₅N and C₄H₄N^-） and CHCl₃, via weak chemical interaction was carried out. The complexes were considers as super molecules and calculated with DFT method at B3LYP/6-311G（d, p） level. The regularities of the stability, the charge transfer between the doner and accepter and the change of geometric parameters of the complexes were investigated. The results show that a series complexes can be formed from nitrogenous aromatic compounds （C₄H₅N, C₆H₅NH₂,C₆H₄NCl, C₅H₅NCl and C₄H₄N） and CHCl₃ via a weak chemical interaction. Especially, the one with negative charge （C₄H₄N^-） can form a more stable complex with CHCl₃ The calculation results also show that there is an obvious charge transfer in the complex-forming process. In addition, the regularity of stabilities of the complexes is well consistent with that of the developed hydrogen-bonding lengths, and basically consistent with that of amount of the charge transfer too.