02043nas a2200265   4500008004100000022001400041245014200055210006900197260000800266300001200274490000800286520106600294653002501360653002801385653003001413653001901443653003701462653002401499653002801523100002501551700001601576700002801592700003001620856012701650       2017                        eng d  a0026-924700aComputational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds0 aComputational survey of ligand properties on ironIIIironII redox  cAPR  a655-6680 v1483 a<p>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.</p>10aCatechol derivatives10acomputational chemistry10aDensity functional theory10aIron complexes10aLigand effect on redox potential10aNatural attenuation10aNitroaromatic compounds1 aRizvi, Masood, Ahmad1 aMane, Manoj1 aKhuroo, Mohammad, Akbar1 aPeerzada, Ghulam, Mustafa  uhttps://library.ncl.res.in/content/computational-survey-ligand-properties-ironiii-ironii-redox-potential-exploring-natural