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
|
Holdings |
Library |
Call Number |
Additional Info |
Location |
Last Modified |
Checkout Status |
NTIS |
PB95-136834 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
Collation |
10p |
Abstract |
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. |
Supplementary Notes |
Pub. in Quantitative Structure Activity Relationships, v12 n4 p389-396 Oct 93. Sponsored by Environmental Research Lab., Athens, GA. Office of Research and Development. |
NTIS Title Notes |
Journal article. |
Title Annotations |
Reprint: Estimation of Electron Affinity Based on Structure Activity Relationships. |
Category Codes |
99F; 99D; 46D |
NTIS Prices |
PC A02/MF A01 |
Primary Description |
600/01 |
Document Type |
NT |
Cataloging Source |
NTIS/MT |
Control Number |
500621927 |
Origin |
NTIS |
Type |
CAT |