QSAR study of the reduction of nitroaromatics by Fe(II) species.

摘要: The development of predictive models for the reductive transformation nitroaromatics requires further clarification effect environmentally relevant variables on reaction kinetics and identification readily available molecular descriptors calculating reactivity. Toward these goals, studies were performed reduction a series monosubstituted nitrobenzenes in Fe(II)-treated goethite suspensions. energy lowest unoccupied orbital, ELUMO (B3LYP/6-31G*,water), was capable explaining 99% variability rates. Results experiments which surface area loading ferric oxides systematically varied indicate that (i) reactivity mineral-surface-associated Fe(II), Fe(II)surf, toward p-cyanonitrobenzene (CNNB) decreased order hematite > lepidocrocite ferrihydrite (ii) density Fe(II)surf did not play crucial role determining observed tren...