pKa Values of Amines in Water from Quantum Mechanical Calculations Using a Polarized Dielectric Continuum Representation of the Solvent
- 1 April 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 101 (15) , 2959-2967
- https://doi.org/10.1021/jp962708z
Abstract
No abstract availableKeywords
This publication has 26 references indexed in Scilit:
- Theoretical Methods for the Representation of SolventJournal of Molecular Modeling, 1996
- Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solutionJournal of Computational Chemistry, 1996
- Solvent effects: 6. A comparison between gas phase and solution aciditiesJournal of Computational Chemistry, 1996
- New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding EffectsThe Journal of Physical Chemistry, 1996
- Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the SolventChemical Reviews, 1994
- Theoretical study of the inversion of the alcohol acidity scale in aqueous solution. Toward an interpretation of the acid-base behavior of organic compounds in solutionJournal of the American Chemical Society, 1993
- Methylamines basicity calculations: in vacuo and in solution comparative analysisThe Journal of Physical Chemistry, 1992
- Theoretical studies of van der Waals molecules and intermolecular forcesChemical Reviews, 1988
- A scaled particle theory of aqueous and nonaqueous solutionsChemical Reviews, 1976
- SOLVENT EFFECTS ON CIS‐TRANS AZOBENZENE ISOMERIZATION: A DETAILED APPLICATION OF A THEORY OF SOLVENT EFFECTS ON MOLECULAR ASSOCIATION*Annals of the New York Academy of Sciences, 1969