Molecular Engineering

, Volume 5, Issue 4, pp 347–361 | Cite as

Electronic structure and polarizabilities of some heterocycles: I. Hydroxypyrazoles and related systems

  • Georgi D. Neykov
  • Venelin Enchev
  • Valentin Monev
  • Ivo Kanev
Article

Abstract

The (hyper)polarizabilities of different tautomer forms of hydroxypyrazoles and pyrazolones have been calculated by the finite-field procedure in the MNDO approximation and the sum of states formalism in the PPP approximation, with all singly- and doubly-excited electronic configurations in the CI method. It was shown that while in the ground electronic state the values of the (hyper) polarizabilities are not essentially different, in the first excited singlet Franck-Condon state an increase of the molecular polarizabilities of some tautomers is observed. This increase is attributed to a specific change in the electronic structure of the excited state, demonstrated by the localization of the electronic transition in the different pyrazolone tautomers. The electron-donor capabilities of phenyl-substituted hydroxypyrazoles and pyrazolones are discussed.

Key words

Polarizabilities pyrazolones hydroxypyrazoles tautomerism electronic structure excited states nonlinear optics 

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Copyright information

© Kluwer Academic Publishers 1995

Authors and Affiliations

  • Georgi D. Neykov
    • 1
  • Venelin Enchev
    • 2
  • Valentin Monev
    • 2
  • Ivo Kanev
    • 2
  1. 1.Institute of Foreign StudentsSofiaBulgaria
  2. 2.Institute of Organic ChemistryAcademy of SciencesSofiaBulgaria

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