【摘要】 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．更多还原

【Abstract】 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.更多还原