6533b7d2fe1ef96bd125e0e6
RESEARCH PRODUCT
Calculation of the relative basicities of methylamines in solution
J.l. Pascual-ahuirEstanislao SillaJuan Andréssubject
Aqueous solutionProtonChemistrySolvationGeneral Physics and AstronomyThermodynamicsAffinitiesComputational chemistryAb initio quantum chemistry methodsPhysics::Chemical PhysicsPhysical and Theoretical ChemistrySolvent effectsMethylaminesBasis setdescription
Abstract The relative basicities in solution of the methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative order is reproduced using a combination of the gas-phase proton affinities obtained with quantum-mechanical methods by Eades, Weil, Dixon and Douglass and the solvation values obtained by us. The results seem to point out that the irregular order is not due to solvent but to basis-set effects.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1990-06-01 |