TY - JOUR T1 - Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds JF - Monatshefte Fur Chemie Y1 - 2017 A1 - Rizvi, Masood Ahmad A1 - Mane, Manoj A1 - Khuroo, Mohammad Akbar A1 - Peerzada, Ghulam Mustafa KW - Catechol derivatives KW - computational chemistry KW - Density functional theory KW - Iron complexes KW - Ligand effect on redox potential KW - Natural attenuation KW - Nitroaromatic compounds AB -

This study is a computational investigation of the ligand effect on the redox potential of iron redox couple aimed at screening these systems for novel applications. The influence of common and naturally available organic compounds with diverse ligand characteristics (nature of donor site, chelation, pre-organization, degree of back acceptance) on the redox potential of iron(III)-iron(II) redox couple has been theoretically calculated using an appropriate level of density functional theory (DFT). The DFT calculated redox potentials of iron complexes are explored to supplement, corroborate, and predict the experimental behavior of the studied systems towards environmental reduction of nitroaromatic compounds to corresponding anilines. The comparative avidity of iron complexes with cysteine derivatives for the reduction of nitroaromatic compounds has been theoretically explored and based on structure-activity relationship; new iron complexes with a range of reactivity and enhanced ability towards nitroaromatic reduction have been predicted.

VL - 148 IS - 4 U3 - Foreign U4 - 1.285 ER -