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Calculation of the electronic structures of benzimidazole, perimidine, and 5H-dibenzo[d,f]-l,3-diazepine with the inclusion of all of the valence electrons

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The distributions of the σ and π charges in benzimidazole, perimidine, and 5H-dibenzo[d,f]-1,3-diazepine molecules, as well as several other characteristics of these compounds, were calculated by the SCF LCAO MO method with the inclusion of all of the valence electrons using the approximation of complete neglect of differential overlap (CNDO). In accordance with the calculations carried out using the π-electron approximation, this method predicts increased basicity and nucleophilicity in this series of compounds. It was demonstrated that the mechanism for the development of a positive charge on the meso carbon atom is substantially different for these compounds.

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Authors and Affiliations

  1. Rostov State University, Rostov-on-Don

    V. I. Minkin, I. I. Zakharov & L. L. Popova

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  1. V. I. Minkin
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  2. I. I. Zakharov
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  3. L. L. Popova
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Translated from Khimiya Geterotsiklieheskikh Soedinenii, No. 11, pp. 1552–1555, November, 1971

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Minkin, V.I., Zakharov, I.I. & Popova, L.L. Calculation of the electronic structures of benzimidazole, perimidine, and 5H-dibenzo[d,f]-l,3-diazepine with the inclusion of all of the valence electrons. Chem Heterocycl Compd 7, 1443–1446 (1971). https://doi.org/10.1007/BF00481116

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  • DOI: https://doi.org/10.1007/BF00481116

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