Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules
- 1 December 1993
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 14 (12) , 1482-1490
- https://doi.org/10.1002/jcc.540141210
Abstract
No abstract availableKeywords
This publication has 26 references indexed in Scilit:
- A simple method for calculating reliable atomic charges in large moleculesJournal of Computational Chemistry, 1988
- Charge calculations in molecular mechanics IV: A general method for conjugated systemsJournal of Computational Chemistry, 1988
- Electrostatic interactions in molecular mechanics (MM2) calculations via PEOE partial charges I. HaloalkanesJournal of Computational Chemistry, 1988
- Intrinsic framework electronegativity: A novel concept in solid state chemistryThe Journal of Chemical Physics, 1987
- Electronegativity-equalization method for the calculation of atomic charges in moleculesJournal of the American Chemical Society, 1986
- Electronegativity equalization: application and parametrizationJournal of the American Chemical Society, 1985
- Electrostatic effects in interactions between hard (soft) acids and basesJournal of the American Chemical Society, 1984
- Electronegativity. I. Orbital Electronegativity of Neutral AtomsJournal of the American Chemical Society, 1962
- ElectronegativityJournal of the American Chemical Society, 1961
- Quantentheoretische Beitr ge zum Problem der aromatischen und unges ttigten Verbindungen. IIIThe European Physical Journal A, 1932