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Theoretica chimica acta

, Volume 53, Issue 3, pp 215–220 | Cite as

An approximate expression of the electrostatic molecular potential for benzenic compounds

  • Alessandro Agresti
  • Rosanna Bonaccorsi
  • Jacopo Tomasi
Original Investigations

Abstract

A method for getting approximate but realistic evaluations of the electrostatic molecular potential for benzene derivatives is presented and discussed. The method is based on a partition of the whole molecular observable into directly transferable contributions, which can be calculated without a previous knowledge of the molecular wavefunction. The algorithm, which probably is applicable also to other aromatic compounds, implements a preceding study concerning only unconjugated molecules.

Key words

Point charge description of chemical groups Electrostatic molecular potential 

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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Alessandro Agresti
    • 1
  • Rosanna Bonaccorsi
    • 2
  • Jacopo Tomasi
    • 2
  1. 1.Istituto di Farmacologia e Tossicologia dell'Università di FirenzeFirenzeItaly
  2. 2.Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R.PisaItaly

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