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Main Title Estimation of Electron Affinity Based on Structure Activity Relationships.
Author Hilal, S. H. ; Carreira, L. A. ; Karickhoff, S. W. ; Melton, C. M. ;
CORP Author Georgia Univ., Athens.;Environmental Research Lab., Athens, GA. Office of Research and Development.
Publisher cOct 93
Year Published 1993
Report Number EPA-R-812638; EPA/600/J-94/479;
Stock Number PB95-136834
Additional Subjects Organic compounds ; Chemical reactivity ; Molecular structure ; Energy levels ; Chemical properties ; Free energy ; Thermochemistry ; Reprints ; Structure activity relationships ; Electron affinity ; SPARC chemical reactivity models
Library Call Number Additional Info Location Last
NTIS  PB95-136834 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 10p
Electron affinity for a wide range of organic molecules was calculated from molecular structure using the chemical reactivity models developed in SPARC. These models are based on fundamental chemical structure theory applied to the prediction of chemical reactivities for organic molecules strictly from molecular structure. The energy differences between the LUMO state and the HOMO state for a molecule of interest are factored into mechanistic components including the field, sigma induction and resonance contributions to these energy differences. The RMS deviation between observed and calculated electron affinities was found to be less than 0.14 e.v. for a large set of organic molecules.