Comparative characteristics of the electronic structures of perimidine and naphthimidazoles within the framework of the CNDO-2 (complete neglect of differential overlap) method

The 1H-naphth[1,2-d]imidazole, 3H-naphth[1,2-d]imidazole, and 1H-naphth[2,3-d]-imidazole molecules were calculated by the CNDO-2 method. The dipole moments of N-methyl derivatives of perimidine and linear naphthimidazole were measured. The -donor character of N-methyl derivatives of perimidine and naphthimidazoles with respect to 1,3,5-trinitrobenzene was also measured. The study showed that the CNDO-2 method, except for individual details associated with the distribution of the electrons, leads to the same conclusions relative to the overall pattern of the effective charges on the atoms in the perimidine and naphthimidazole molecules as the -approximation methods.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 692–695, May, 1979.