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从邻苯二甲酸出发,经过五步反应合成了4种取代邻苯二腈化合物,并测定了其紫外光谱.采用量子化学DFT方法计算了4种取代邻苯二腈化合物的电子光谱,计算结果显示,甲基对FMO能级结构有较大的影响,Br原子的非键电子产生了跃迁.还采用了ZINDO,CIS和TDDFT方法进行了计算,通过比较发现在计算激发态时ZINDO和CIS方法对含Cl原子体系的计算结果较差,TDDFT方法所得结果与实验值吻合.
Starting from phthalic acid, four kinds of substituted phthalonitrile compounds were synthesized via five steps and their UV spectra were determined. The electronic spectra of four substituted phthalonitrile compounds were calculated by quantum chemical DFT method. The calculated results The results show that the methyl group has a great influence on the FMO level structure and the transition of the non-bond electrons of Br atoms has been generated. The ZINDO, CIS and TDDFT methods have also been used for the calculation. By comparing the ZINDO and CIS methods The calculation results for the Cl-containing atomic system are poor, and the results obtained by the TDDFT method are consistent with the experimental values.