• Relative proton transfer abilities of acids and alcohols in gas phase and solutions

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    • Keywords


      Gas phase proton transfer; acidity order; binding energy; solvation energy

    • Abstract


      The present paper applies a method, based on SCF CNDO MO charge densities and assumption of the validity of the virial theorem, for calculation of relative proton affinities of alcohols, and substituted and unsubstituted carboxylic acids in the gas phase. The paper also chalks out a path for calculation of their relative acidities in solution phase by utilising a solvation energy equation and binding energy data in the gas phase. The results obtained by the present method are mostly in agreement with ion cyclotron resonance mass spectrometric experimental studies. The method has also been applied to cover the cases of amines in the gas phase.

    • Author Affiliations


      S C Rakshit1 Biren Hazra1

      1. Department of Chemistry, University of Burdwan, Burdwan - 713 104, India
    • Dates

  • Journal of Chemical Sciences | News

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