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π-Electron structure of the nitrofuran system

I. Distribution of the unpaired electron in anion radicals of 5-nitrofuran and its 2-substituted derivatives

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Abstract

Distribution of the unpaired electron in the first free MO, the partial bond orders created by this electron, and the energy level corresponding to it in anion radicals of the nitrofuran series have been examined on the basis of quantum-chemical calculations by the MOH method of the π-electron system of 5-nitrofuran and its 2-substituted derivatives. Distribution of the spin density of the π electrons in the anion radicals has also been calculated by McLachlan's method. The parameters of the first free MO obtained by calculation agree satisfactorily with the physicochemical characteristics of the corresponding particulars measured experimentally (HFS constants in the EPR spectra and polarographic half-wave potentials).

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Authors and Affiliations

  1. Institute of Organic Synthesis, AS Latvian SSR, Riga

    R. A. Gavar, V. A. Zilitis, Ya. P. Stradyn' & S. A. Hiller

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  1. R. A. Gavar
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  2. V. A. Zilitis
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  3. Ya. P. Stradyn'
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  4. S. A. Hiller
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Gavar, R.A., Zilitis, V.A., Stradyn', Y.P. et al. π-Electron structure of the nitrofuran system. Chem Heterocycl Compd 6, 276–279 (1970). https://doi.org/10.1007/BF00471218

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  • DOI: https://doi.org/10.1007/BF00471218

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