A Study of Abraham’s Effective Hydrogen Bond Acidity and Polarity/Polarizability Parameters, A and S, Using Computationally Derived Molecular Properties

Author:

Waghorne Earle

Abstract

AbstractAbraham’s hydrogen bond donor and polarity/polarizability parameters, A and S, respectively, are correlated with molecular properties derived from computational chemistry. The analyses show that A, like Kamlet and Taaft’s α, correlates only with the charge on the most positive hydrogen atom of the molecule but that there are marked steric effects. In contrast, S correlates with the molecular dipole moment, the partial charge on the most negative atom in the molecule and with the polarizability of single ring aromatic compounds but not those of aliphatic compounds. These results are compared with those for corresponding Kamlet and Taft parameters, α and π* and Reichardt’s ET(30) and discussed in terms of the experimental methods used to determine the parameters.

Funder

University College Dublin

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Molecular Biology,Biochemistry,Biophysics

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