<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Rizvi, Masood Ahmad</style></author><author><style face="normal" font="default" size="100%">Mane, Manoj</style></author><author><style face="normal" font="default" size="100%">Khuroo, Mohammad Akbar</style></author><author><style face="normal" font="default" size="100%">Peerzada, Ghulam Mustafa</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds</style></title><secondary-title><style face="normal" font="default" size="100%">Monatshefte Fur Chemie</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Catechol derivatives</style></keyword><keyword><style  face="normal" font="default" size="100%">computational chemistry</style></keyword><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Iron complexes</style></keyword><keyword><style  face="normal" font="default" size="100%">Ligand effect on redox potential</style></keyword><keyword><style  face="normal" font="default" size="100%">Natural attenuation</style></keyword><keyword><style  face="normal" font="default" size="100%">Nitroaromatic compounds</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">148</style></volume><pages><style face="normal" font="default" size="100%">655-668</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">4</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.285</style></custom4></record></records></xml>