A Computational Analysis of Substituent Effects on the O−H Bond Dissociation Energy in Phenols: Polar Versus Radical Effects
- 1 May 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 119 (18) , 4239-4244
- https://doi.org/10.1021/ja962931+
Abstract
No abstract availableKeywords
This publication has 48 references indexed in Scilit:
- Relationships between bond dissociation energies, electron density minima and electrostatic potential minimaMolecular Physics, 1997
- Calculation of Ionization Potentials and C−H Bond Dissociation Energies of Toluene DerivativesThe Journal of Physical Chemistry, 1996
- Validation of self-consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicalsThe Journal of Chemical Physics, 1995
- Evaluation of S2 for correlated wave functions and spin projection of unrestricted Mo/ller–Plesset perturbation theoryThe Journal of Chemical Physics, 1994
- Relationship between dissociation energies, force constants, and bond lengths for some N–F and O–F bondsThe Journal of Chemical Physics, 1993
- O–H bond strengths and one-electron reduction potentials of multisubstituted phenols and phenoxyl radicals. Predictions using free energy relationshipsJournal of the Chemical Society, Perkin Transactions 2, 1993
- Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionThe Journal of Chemical Physics, 1992
- Substituent effects on benzyl radical hyperfine coupling constants. Part 2. The effect of sulphur substituentsCanadian Journal of Chemistry, 1984
- Conversion of hydroxyphenyl to phenoxyl radicals: a radiolytic study of the reduction of bromophenols in aqueous solutionJournal of the American Chemical Society, 1976
- Bond Orders of Homonuclear Diatomic MoleculesThe Journal of Chemical Physics, 1969