Počet záznamů: 1
Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology
- 1.
SYSNO ASEP 0458510 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Accurate Prediction of One-Electron Reduction Potentials in Aqueous Solution by Variable-Temperature H-Atom Addition/Abstraction Methodology Tvůrce(i) Bím, Daniel (UOCHB-X) ORCID, RID
Rulíšek, Lubomír (UOCHB-X) RID, ORCID
Srnec, Martin (UFCH-W) RID, ORCIDZdroj.dok. Journal of Physical Chemistry Letters. - : American Chemical Society - ISSN 1948-7185
Roč. 7, č. 1 (2016), s. 7-13Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova density functional theory ; redox potentials ; computational electrochemistry Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GJ15-10279Y GA ČR - Grantová agentura ČR GA14-31419S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 ; UFCH-W - RVO:61388955 UT WOS 000367968700002 EID SCOPUS 84954175679 DOI 10.1021/acs.jpclett.5b02452 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2017
Počet záznamů: 1