Abstract
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 π-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 σ 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 π-approximation methods.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 692–695, May, 1979.
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Pozharskii, A.F., Malysheva, E.N., Suslov, A.N. et al. Comparative characteristics of the electronic structures of perimidine and naphthimidazoles within the framework of the CNDO-2 (complete neglect of differential overlap) method. Chem Heterocycl Compd 15, 564–567 (1979). https://doi.org/10.1007/BF00773228
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DOI: https://doi.org/10.1007/BF00773228