A Study of Abraham’s Effective Hydrogen Bond Acidity and Polarity/Polarizability Parameters, A and S, Using Computationally Derived Molecular Properties
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Media type:
E-Article
Title:
A Study of Abraham’s Effective Hydrogen Bond Acidity and Polarity/Polarizability Parameters, A and S, Using Computationally Derived Molecular Properties
Contributor:
Waghorne, Earle
Published:
Springer Science and Business Media LLC, 2024
Published in:
Journal of Solution Chemistry, 53 (2024) 5, Seite 655-666
Language:
English
DOI:
10.1007/s10953-023-01269-0
ISSN:
0095-9782;
1572-8927
Origination:
Footnote:
Description:
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.