A first-principles alternative to empirical solvent parameters.
Phys Chem Chem Phys
; 26(31): 20750-20759, 2024 Aug 07.
Article
em En
| MEDLINE
| ID: mdl-38988220
ABSTRACT
The use of solvents is ubiquitous in chemistry. Empirical parameters, such as the Kamlet-Taft parameters and Gutmann donor/acceptor numbers, have long been used to predict and quantify the effects solvents have on chemical phenomena. Collectively however, such parameters are unsatisfactory, since each describes ultimately the same non-covalent solute-solvent and solute-solute interactions in completely disparate ways. Here we hypothesise that empirical solvent parameters are essentially proxy measures of the electrostatic terms that dominate solvent-solute interactions. On the basis of this hypothesis, we develop a new fundamental descriptor of these interactions, , and show that it is a self-consistent, probe-free, first principles alternative to established empirical solvent parameters.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2024
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Article