Computational Analysis of Substituent Effects inPara-Substituted Phenoxide Ions
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry
- Vol. 100 (24) , 10116-10120
- https://doi.org/10.1021/jp960393h
Abstract
No abstract availableKeywords
This publication has 37 references indexed in Scilit:
- Molecular surface electrostatic potentials and local ionization energies of Group V–VII hydrides and their anions: Relationships for aqueous and gas‐phase aciditiesInternational Journal of Quantum Chemistry, 1993
- A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry, 1993
- Geometry changes of aryl amino groups resulting from changes in electron withdrawal: an ab initio molecular orbital studyJournal of the Chemical Society, Perkin Transactions 2, 1993
- Relationships between the aqueous acidities of some carbon, oxygen, and nitrogen acids and the calculated surface local ionization energies of their conjugate basesThe Journal of Organic Chemistry, 1991
- Correlation of the acidity of substituted phenols, anilines, and benzoic acids calculated by MNDO, AM1, and PM3 with Hammett‐type substituent constantsJournal of Computational Chemistry, 1990
- An MNDO treatment of sigma valuesJournal of Computational Chemistry, 1985
- An ab initioLCAO‐MO study of the substituent effect in benzenoid systems: Meta‐ and para‐substituted benzoic acidsInternational Journal of Quantum Chemistry, 1984
- Efficient and accurate calculation of anion proton affinitiesJournal of the American Chemical Society, 1981
- A theoretical approach to substituent effects. Examination of phenoxides and anilides as models for benzyl anionsThe Journal of Organic Chemistry, 1980
- The Effect of Fluorine Substitution on the Electronic Properties of Alkoxy, Alkylthio and Alkylsulfonyl GroupsJournal of the American Chemical Society, 1963