Electronic structure and aromaticity of planar singlet π-electron monocyclic π2 carbenes View Full Text


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Article Info

DATE

1996-05

AUTHORS

Yu. B. Vysotskii, Ya. V. Zaikovskaya, O. A. Gorban'

ABSTRACT

Induced π-electron ring currents and relative diamagnetic susceptibilities of planar singlet π-electron monocyclic π2 carbenes are calculated in the coupled variant of perturbation theory in the CNO method. It is shown that the parity theorem holds for charged planar σ2 and π2 carbenes formally generated by the detachment of a proton or a hydride ion from alternant hydrocarbons. This leads, in such carbenes, to the same energies of singlet-singlet and singlet-triplet transitions, electric polarizabilities, conjugation energies, π-electron ring currents, diamagnetic susceptibilities and current contributions to chemical shifts, whereas the charge contributions to the latter are of opposite signs. More... »

PAGES

139-143

References to SciGraph publications

  • 1990-03. The golden jubilee of the Coulson-Rushbrooke pairing theorem in JOURNAL OF MATHEMATICAL CHEMISTRY
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/bf01373238

    DOI

    http://dx.doi.org/10.1007/bf01373238

    DIMENSIONS

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