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Proton solvation in protic and aprotic solvents

Journal of Computational Chemistry, 2016
Protonation pattern strongly affects the properties of molecular systems. To determine protonation equilibria, proton solvation free energy, which is a central quantity in solution chemistry, needs to be known. In this study, proton affinities (PAs), electrostatic energies of solvation, and pKA values were computed in protic and aprotic solvents.
Ernst-Walter Knapp
exaly   +3 more sources

Hydrogen-Bonded Encapsulation Complexes in Protic Solvents

Journal of the American Chemical Society, 2004
We describe here the behavior of the hydrogen-bonded capsule 1.1 and its complexes in protic solvents. The kinetics and thermodynamics of the encapsulation process were determined through conventional (1)H NMR methods. The enthalpies and entropies of encapsulation are both positive, indicating a process that liberates solvent molecules.
Toru Amaya   +2 more
exaly   +3 more sources

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