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Calculation of the physicochemical properties of thienopyridines by the Pariser-Parr-Pople (PPP) method

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The dipole moments, diamagnetic susceptibilities, chemical shifts of the 1H, 13C, and 14N nuclei, and the energies of the lowest singlet-singlet transitions of aza-substituted thiophenes and benzo[b]thiophenes were calculated within the framework of the bonded variant of perturbation theory by the Pariser-Parr-Pople (PPP) method. A scale of aromatic character of the investigated class of compounds is given on the basis of the current distributions found.

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Authors and Affiliations

  1. Institute of Physical Organic Chemistry and Coal Chemistry, Academy of Sciences of the Ukrainian SSR, 340114, Donetsk

    Yu. B. Vysotskii, E. A. Zemskaya, B. P. Zemskii & V. I. Dulenko

Authors
  1. Yu. B. Vysotskii
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  2. E. A. Zemskaya
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  3. B. P. Zemskii
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  4. V. I. Dulenko
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 4, pp. 544–550, April, 1987.

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Vysotskii, Y.B., Zemskaya, E.A., Zemskii, B.P. et al. Calculation of the physicochemical properties of thienopyridines by the Pariser-Parr-Pople (PPP) method. Chem Heterocycl Compd 23, 454–459 (1987). https://doi.org/10.1007/BF00546747

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  • DOI: https://doi.org/10.1007/BF00546747

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