S C Rakshit
Articles written in Journal of Chemical Sciences
Volume 100 Issue 6 December 1988 pp 541-547 Physical and Theoretical
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.
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