Kasimir P. Gregory

Jun 24, 2024 | pubs.rsc.org | Alister J. Page |Kasimir P. Gregory |Erica Wanless |Grant Bruce Webber

A First-Principles Alternative to Empirical Solvent Parameters 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.