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The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole

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Abstract

The electrostatic molecular potentials arising from ab initio MO LCAO GTO SCF wavefunctions for some five membered heterocycles are used to make evident differences in reactivity of some sites (tertiary nitrogen, carbon atoms) towards electrophilic reagents. Results are in general accordance with experiment.

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Authors and Affiliations

  1. Laboratoire de Biochimie Théorique associé au CNRS, Institut de Biologie physico-chimique, 13 Rue Pierre et Marie Curie, Paris V, France

    G. Berthier

  2. Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento 35, 56100, Pisa, Italy

    R. Bonaccorsi

  3. Istituto di Chimica Fisica dell'Università, Via Risorgimento 35, 56100, Pisa, Italy

    E. Scrocco & J. Tomasi

Authors
  1. G. Berthier
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  2. R. Bonaccorsi
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  3. E. Scrocco
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  4. J. Tomasi
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Berthier, G., Bonaccorsi, R., Scrocco, E. et al. The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole. Theoret. Chim. Acta 26, 101–105 (1972). https://doi.org/10.1007/BF00527659

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  • DOI: https://doi.org/10.1007/BF00527659

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