| Autor: |
Gregory KP; Discipline of Chemistry, College of Engineering, Science & Environment, University of Newcastle, Callaghan 2308, Australia. alister.page@newcastle.edu.au.; Research School of Materials Physics, Research School of Physics, Australian National University, ACT 0200, Australia.; Division of Biomedical Science and Biochemistry, Research School of Biology, The Australian National University, Canberra, ACT 0200, Australia., Wanless EJ; Discipline of Chemistry, College of Engineering, Science & Environment, University of Newcastle, Callaghan 2308, Australia. alister.page@newcastle.edu.au., Webber GB; Discipline of Chemical Engineering, College of Engineering, Science & Environment, University of Newcastle, Callaghan 2308, Australia., Craig VSJ; Research School of Materials Physics, Research School of Physics, Australian National University, ACT 0200, Australia., Page AJ; Discipline of Chemistry, College of Engineering, Science & Environment, University of Newcastle, Callaghan 2308, Australia. alister.page@newcastle.edu.au. |
| Abstrakt: |
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. |
