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Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology
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SYSNO ASEP 0458510 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology Author(s) Bím, Daniel (UOCHB-X) ORCID, RID
Rulíšek, Lubomír (UOCHB-X) RID, ORCID
Srnec, Martin (UFCH-W) RID, ORCIDSource Title Journal of Physical Chemistry Letters. - : American Chemical Society - ISSN 1948-7185
Roč. 7, č. 1 (2016), s. 7-13Number of pages 7 s. Language eng - English Country US - United States Keywords density functional theory ; redox potentials ; computational electrochemistry Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GJ15-10279Y GA ČR - Czech Science Foundation (CSF) GA14-31419S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 ; UFCH-W - RVO:61388955 UT WOS 000367968700002 EID SCOPUS 84954175679 DOI 10.1021/acs.jpclett.5b02452 Annotation A robust and efficient theoretical approach for calculation of the reduction potentials of charged species in aqueous solution is presented. Within this approach, the reduction potential of a charged complex (with a charge Inl >= 2) is probed by means of the reduction potential of its neutralized (protonated/deprotonated) cognate, employing one or several H-atom addition/abstraction thermodynamic cycles. This includes a separation of one-electron reduction from protonation/deprotonation through the temperature dependence. The accuracy of the method has been assessed for the set of 15 transition-metal complexes that are considered as highly challenging systems for computational electrochemistry. Unlike the standard computational protocol(s), the presented approach yields results that are in excellent agreement with experimental electrochemical data. Last but not least, the applicability and limitations of the approach are thoroughly discussed. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2017
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