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采用Gaussian03程序用MP2/6-311g(2d,p)方法计算了三组(9个)五元杂芳环与苯环处于4种构型时相互作用能随二聚体各参数变化的情况,在此基础上用正交实验设计方法探索4种构型下环间相互作用能的主要影响因素及二聚体各参数的最优值。结果表明,4种构型中,含NH基团的杂环均在与苯环处于T-shaped构型时有最大相互作用能,相互作用能的主要影响因素是环间二面角;含S杂环与苯环相互作用能的主要影响因素及二聚体各参数最优值与二聚体构型及五元杂环所含N原子位置有关;而含O杂环与苯环相互作用能的主要影响因素是环间垂直距离,优势构型为二面角为45°时的Tilted构型。
The Gaussian03 program was used to calculate the interaction between three groups (9) five-membered heteroaromatic rings and benzene rings in four configurations with MP2 / 6-311g (2d, p) Based on this, orthogonal experimental design method was used to explore the main influencing factors of the interaction energies of the rings under four configurations and the optimal values of the dimer parameters. The results showed that all four heterocycles containing NH groups had the largest interaction energy with the benzene ring in the T-shaped configuration. The main influencing factor of the interaction energy was the inter-ring dihedral angle. The main influencing factors of the interaction energies of heterocyclic rings and benzene rings and the optimum values of the dimer parameters are related to the dimer configuration and the position of the N atoms contained in the five-membered heterocyclic ring. The interaction energies of the O-containing heterocycles and benzene rings The main influencing factor is the vertical distance between rings. The dominant configuration is the Tilted configuration with a dihedral angle of 45 °.