@article { ISI:000318589100018,
	title = {Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation},
	journal = {ACS Catalysis},
	volume = {3},
	number = {5},
	year = {2013},
	month = {MAY},
	pages = {920-927},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>Full quantum mechanical calculations demonstrate that cooperativity in the form of the activation of the M-C bond (M: transition metal or boron, C: the ipso carbon of the coordinated phenyl group) can lead to effective catalysis pathways. Calculations show that the presence of an aromatic bidentate ligand attached to a transition metal, or even a main group element, such as boron, can lead to effective catalysts for,a, range of important reactions, such as the dehydrogenation of ammonia borane and formic acid and the activation of the N-H, bond in aromatic amities. Moreover, it is shown that the design of tridentate pincer complexes with the aromatic group at a terminal end can lead to effective M-C cooperativity. As such, the current work introduces a new concept in cooperativity and bond activation chemistry.</p>},
	keywords = {catalysis, Density functional theory, metal-ligand cooperativity, small molecule activation},
	issn = {2155-5435},
	doi = {10.1021/cs400174u},
	author = {Ghatak, Kamalika and Mane, Manoj and Vanka, Kumar}
}
@article {45730,
	title = {Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds},
	journal = {Monatshefte Fur Chemie},
	volume = {148},
	year = {2017},
	month = {APR},
	pages = {655-668},
	type = {Article},
	abstract = {<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>},
	keywords = {Catechol derivatives, computational chemistry, Density functional theory, Iron complexes, Ligand effect on redox potential, Natural attenuation, Nitroaromatic compounds},
	issn = {0026-9247},
	doi = {10.1007/s00706-016-1813-8},
	author = {Rizvi, Masood Ahmad and Mane, Manoj and Khuroo, Mohammad Akbar and Peerzada, Ghulam Mustafa}
}
