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报道对芳香氮化物吡咯（Ｃ_４Ｈ_５Ｎ）、苯胺（Ｃ_６Ｈ_５ＮＨ_２）、对位氯代吡啶（Ｃ_５Ｈ_４ＮＣｌ）、吡啶 （Ｃ_５Ｈ_５Ｎ）及吡咯负离子（Ｃ_４Ｈ_４Ｎ~-）与三氯甲烷（ＣＨＣｌ_３）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（ＣＨＣｌ_３）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ＣＨＣｌ_３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，与电行转移量的变化规律大体一致．
A series of weak complexes of aromatic nitrides (C_4H_5N), aniline (C_6H_5NH_2), parachloropyridine (C_5H_4NCl), pyridine (C_5H_5N) and pyrrole anions (C_4H_4N_ -) with trichloromethane (CHCl_3) The theoretical calculation results. The complex is considered as a supramolecular, which is calculated at the density functional B3LYP / 6-311G (d, p) level. The stability of the complex, the charge transfer and the change of the main geometric parameters are also discussed. The calculated results show that these aromatic nitrides and chloroform (CHCl_3) can form a series of weak chemical interactions, especially the negatively charged aromatic nitrides can form a more stable complex with CHCl_3. The process of forming a complex involves charge transfer. The stability of this series of compounds is consistent with the change rule of the generalized H bond distance, which is generally consistent with the change rule of electric transfer.