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Electron structures of azoloisoindoles with a nodal nitrogen atom. 1. Derivatives of isoindolobenzimidazole and imidazo- and pyrazoloisoindoles

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Abstract

N-Methyl-substituted 1H-imidazo[2,1-a]isoindole, 5H-isoindolo[2,1-a]benzimidazole, and 3H-pyrazolo[5,1-a]isoindole were calculated by the PPP and CNDO/2 methods. On the basis of the canonical and localized MO it was concluded that the examined compounds can, to a first approximation, be regarded as 1,2-disubstituted iso-indoles, i.e., 10π-electron systems. The calculated data are in good agreement with the experimental UV spectra and the chemical properties of the investigated compounds.

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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 646–652, May, 1987.

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Kovtunenko, V.A., Voitenko, Z.V., Sheptun, V.L. et al. Electron structures of azoloisoindoles with a nodal nitrogen atom. 1. Derivatives of isoindolobenzimidazole and imidazo- and pyrazoloisoindoles. Chem Heterocycl Compd 23, 535–540 (1987). https://doi.org/10.1007/BF00476382

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  • DOI: https://doi.org/10.1007/BF00476382

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