||Estimation of Electron Affinity Based on Structure Activity Relationships.
Hilal, S. H. ;
Carreira, L. A. ;
Karickhoff, S. W. ;
Melton, C. M. ;
||Georgia Univ., Athens.;Environmental Research Lab., Athens, GA. Office of Research and Development.
Organic compounds ;
Chemical reactivity ;
Molecular structure ;
Energy levels ;
Chemical properties ;
Free energy ;
Structure activity relationships ;
Electron affinity ;
SPARC chemical reactivity models
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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.