芳香氮化物-CHCl3系列复合物密度泛函法研究

报道对芳香氮化物吡咯(C4H5N)、苯胺(C6H5NH2)、对位氯代吡啶(C5H4NCl)、吡啶(C5H5N)及吡咯负离子(C4H4N-)与三氯甲烷(CHCl3)形成的系列弱作用复合物的理论计算结果.把复合物看作是一个超分子,在密度泛函B3LYP/6-311G(d,p)的水平上进行计算,探讨该系列复合物的稳定性规律、电荷转移及主要几何参数变化等规律.计算结果表明:此类芳香氮化物与三氯甲烷(CHCl3)可形成一系列弱化学作用复合物,特别是带负电荷的芳香氮化物可与CHCl3形成较稳定的复合物.形成复合物的过程包含着电荷转移,该系列复合物的稳定性与广义H键距离的变化规律相一致,与电荷转移量的变化规律大体一致.

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.