Comparison of different atomic charge schemes for predicting pKavariations in substituted anilines and phenols*
- 22 January 2002
- journal article
- website
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 90 (1) , 445-458
- https://doi.org/10.1002/qua.10108
Abstract
No abstract availableKeywords
This publication has 36 references indexed in Scilit:
- Substituent effects on the physical properties and pKa of phenolInternational Journal of Quantum Chemistry, 2001
- Atomic charges derived from a fast and accurate method for electrostatic potentials based on modified AM1 calculationsJournal of Computational Chemistry, 1994
- Atomic charge calculations for quantitative structure—property relationshipsJournal of Computational Chemistry, 1992
- The Response of Electrons to Structural ChangesScience, 1991
- Charge equilibration for molecular dynamics simulationsThe Journal of Physical Chemistry, 1991
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry, 1990
- Charge calculations in molecular mechanics IV: A general method for conjugated systemsJournal of Computational Chemistry, 1988
- A simple method for calculating atomic charge in moleculesJournal of the American Chemical Society, 1986
- Electronegativity equalization: application and parametrizationJournal of the American Chemical Society, 1985
- Approaches to charge calculations in molecular mechanicsJournal of Computational Chemistry, 1982