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Electronic structure and physical chemical properties of cyclohexapyridine, hexaazakekulene, and their clathrates with cyclopropenyl cation

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

In the framework of the PPP [Pariser-Parr-Pople] method, the existence of a new class of clathrates, “aromatic in aromatic,” has been shown to be possible for nitrogen-containing, aromatic macroheterocycles. Calculated values also agree well with the available experimental data for the energies of the lowest singlet-singlet and singlet-triplet transitions, the chemical shifts of protons and 13C nuclei, the electric polarizability, and the diamagnetic susceptibility. An aromaticity scale is given for the systems studied.

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Authors and Affiliations

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

    Yu. B. Vysotskii, E. Yu. Balabanov, M. M. Mestechkin & O. I. Kachurin

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  1. Yu. B. Vysotskii
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  2. E. Yu. Balabanov
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  3. M. M. Mestechkin
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  4. O. I. Kachurin
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Additional information

Translated from Khimiya Geterotsiklicheskikh Khimii, No. 8, pp. 1126–1132, August, 1989.

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Vysotskii, Y.B., Balabanov, E.Y., Mestechkin, M.M. et al. Electronic structure and physical chemical properties of cyclohexapyridine, hexaazakekulene, and their clathrates with cyclopropenyl cation. Chem Heterocycl Compd 25, 944–949 (1989). https://doi.org/10.1007/BF00479618

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  • DOI: https://doi.org/10.1007/BF00479618

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