A Study of the Abraham Effective Solute Hydrogen Bond Basicity Parameter Using Computationally Derived Molecular Properties

Abraham’s measure of the solute hydrogen bond basicity, β 2 H , is analyzed in terms of molecular properties derived from computational chemistry. It is found that the solute basicity is largely determined by the partial charges on negative centers on the solute molecule. For β 2 H  

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Bibliographic Details
Published in:Journal of solution chemistry 2022-09, Vol.51 (9), p.1133-1147
Main Author: Waghorne, W. Earle
Format: Article
Language:English
Subjects:
Amines
Basicity
Chemistry
Chemistry and Materials Science
Computational chemistry
Condensed Matter Physics
Geochemistry
Hydrogen bonds
Industrial Chemistry/Chemical Engineering
Inorganic Chemistry
Molecular properties
Oceanography
Physical Chemistry
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Description
Summary:Abraham’s measure of the solute hydrogen bond basicity, β 2 H , is analyzed in terms of molecular properties derived from computational chemistry. It is found that the solute basicity is largely determined by the partial charges on negative centers on the solute molecule. For β 2 H  
ISSN:0095-9782
1572-8927
DOI:10.1007/s10953-022-01168-w