Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Non-Heme Iron Species

0489849 - ÚFCH JH 2019 RIV US eng J - Článek v odborném periodiku
Bím, Daniel - Rulíšek, L. - Srnec, Martin
Computational Electrochemistry as a Reliable Probe of Experimentally Elusive Mononuclear Non-Heme Iron Species.
Journal of Physical Chemistry C. Roč. 122, č. 20 (2018), s. 10773-10782. ISSN 1932-7447. E-ISSN 1932-7455
Grant CEP: GA ČR(CZ) GJ15-10279Y; GA ČR(CZ) GA18-13093S
Institucionální podpora: RVO:61388955
Klíčová slova: Electrochemistry * Nitrogen compounds * Porphyrins
Obor OECD: Physical chemistry
Impakt faktor: 4.309, rok: 2018

Despite the growing number of reported FeIVO complexes, an unambiguous experimental characterization of their redox properties, such as one-electron reduction potentials, remains a challenging task. To this aim, we describe an efficient and straightforward theoretical protocol for accurate calculations of redox potentials and calibrated the protocol on a set of diverse 37 mononuclear non-heme iron (NHFe) redox couples. It is shown that the methodology, further applied to a set of ten FeIVO species, not only serves for near-quantitative predictions of reduction potentials, but it is also an elegant tool for interpretation of the experimental electrochemical data. The general need for such a computational methodology is illustrated on the prototypical example of the (N4Py)FeIVO complex, whose electrochemistry has been studied for many years and still raises many questions.
Trvalý link: http://hdl.handle.net/11104/0284180