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, C5H4NC1, C5H5N and C4H4N-) and CHC13 via weak chemical interaction was carried out. The complexes were considered 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, C5H4NC1, C5H5N and C4H4N) and CHC13via 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.