Objective: In this work we have suggested the model for the evaluation of the
proton affinity, PA of molecules and also calculated theoretical PA of some molecules using
some CDFT descriptors.
Method: A validity test of the model is performed by comparing the protonation energies of
as many as 45 molecules computed using the model proposed in this work vis-à-vis their
corresponding experimental counterparts.
Conclusion: The close agreement between the theoretically evaluated and experimentally
determined PA's suggests that this modeling and the developed model for computing PA of
molecules is efficacious and the hypothesis is scientifically acceptable.
Keywords: Proton affinity, quantum chemical descriptors, conceptual density functional theory, mulitilinear
regression model, proton affinity, electron affinity.
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