Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+

Francesc Turias, Miquel Solà, Laura Falivene, Luigi Cavallo, Albert Poater

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2 Scopus citations


The present computational study complements the recent experimental efforts by Karlin and coworkers to describe the interconversion of nitrite to nitric oxide by means of an iron porphyrin complex together with a Cu chemical system, i.e., the iron(II) complex (F8TPP)FeII [F8TPP = tetrakis(2,6-difluorophenyl)porphyrinate(2−)] and a preformed copper(II)–nitrito complex [(tmpa)CuII(NO2)][B(C6F5)4] [tmpa = tris(2-pyridylmethyl)amine], being the latter an oxidized species of [(tmpa)CuI(MeCN)]+. By DFT calculations, we unravel how the reduction of nitrite to nitric oxide takes place through a μ-oxo heme-FeIII–O–CuII complex, following a mimetic path as in the cytochrome c oxidase. Mayer bond order (MBO) and energy decomposition analyses are used to analyze the bonding strength of such nitro derivatives to either copper or iron. © 2015 Springer Science+Business Media New York
Original languageEnglish (US)
Pages (from-to)409-417
Number of pages9
JournalStructural Chemistry
Issue number1
StatePublished - Sep 9 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Federación Española de Enfermedades Raras[UNGI10-4E-801, UNGI08-4E-003]


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