Buchumschlag

Computational approaches for redox potentials of Iron(IV)-oxido complexes

The potential of the redox couple FeIV=O / FeIII-O is of interest for the reactivity of the high-valent nonheme iron oxidants in enzymes and bioinspired small molecule systems but, unfortunately, experimentally it so far is very poorly described. Discussed are three computational methods that are us...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Comba, Peter (VerfasserIn) , Faltermeier, Dieter (VerfasserIn) , Martin, Bodo (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 2020
In: Zeitschrift für anorganische und allgemeine Chemie
Year: 2020, Jahrgang: 646, Heft: 22, Pages: 1839-1845
ISSN:1521-3749
DOI:10.1002/zaac.202000355
Online-Zugang:Verlag, kostenfrei, Volltext: https://doi.org/10.1002/zaac.202000355
Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202000355
Volltext
Verfasserangaben:Peter Comba, Dieter Faltermeier, and Bodo Martin

MARC

LEADER 00000caa a2200000 c 4500
001 1843357992
003 DE-627
005 20230707011803.0
007 cr uuu---uuuuu
008 230421s2020 xx |||||o 00| ||eng c
024 7 |a 10.1002/zaac.202000355  |2 doi 
035 |a (DE-627)1843357992 
035 |a (DE-599)KXP1843357992 
035 |a (OCoLC)1389538319 
040 |a DE-627  |b ger  |c DE-627  |e rda 
041 |a eng 
084 |a 30  |2 sdnb 
100 1 |a Comba, Peter  |d 1953-  |e VerfasserIn  |0 (DE-588)122976843  |0 (DE-627)082271712  |0 (DE-576)160608988  |4 aut 
245 1 0 |a Computational approaches for redox potentials of Iron(IV)-oxido complexes  |c Peter Comba, Dieter Faltermeier, and Bodo Martin 
264 1 |c 2020 
300 |a 7 
336 |a Text  |b txt  |2 rdacontent 
337 |a Computermedien  |b c  |2 rdamedia 
338 |a Online-Ressource  |b cr  |2 rdacarrier 
500 |a Gesehen am 21.04.2023 
520 |a The potential of the redox couple FeIV=O / FeIII-O is of interest for the reactivity of the high-valent nonheme iron oxidants in enzymes and bioinspired small molecule systems but, unfortunately, experimentally it so far is very poorly described. Discussed are three computational methods that are used in combination with available experimental data derived from titrations of FeIV=O species with ferrocene derivatives in dry acetonitrile, and from spectroelectrochemical titrations of FeIII-OH complexes in wet acetonitrile, i.e. describing the FeIV=O / FeIII-OH couple - both data sets are known to have some ambiguities. First, a DFT-based method is used to compute the E° values of 14 FeIV=O / FeIII-O couples with an error margin of around 110 mV. A subset of four species of the original data set is used to evaluate a DLPNO-CCSD(T) based approach, and another subset of complexes, where the spectroelectrochemically determined FeIV=O / FeIII-OH potentials are also known, are used for a Bordwell-Polanyi analysis, which also yield pKa values. It is shown that the three approaches lead to a consistent picture but due to possible ambiguities with the experimental data, it currently is not possible to fully evaluate the accuracy of the used approaches. 
650 4 |a Non-heme iron 
650 4 |a Proton-coupled electron transfer 
650 4 |a Quantum chemistry 
650 4 |a Redox chemistry 
650 4 |a Redox potential 
700 1 |a Faltermeier, Dieter  |e VerfasserIn  |0 (DE-588)1163848697  |0 (DE-627)1028185669  |0 (DE-576)508250730  |4 aut 
700 1 |a Martin, Bodo  |d 1967-  |e VerfasserIn  |0 (DE-588)129739294  |0 (DE-627)478573561  |0 (DE-576)189914734  |4 aut 
773 0 8 |i Enthalten in  |t Zeitschrift für anorganische und allgemeine Chemie  |d Weinheim : Wiley-VCH, 1892  |g 646(2020), 22, Seite 1839-1845  |h Online-Ressource  |w (DE-627)271601191  |w (DE-600)1481139-X  |w (DE-576)078709245  |x 1521-3749  |7 nnas  |a Computational approaches for redox potentials of Iron(IV)-oxido complexes 
773 1 8 |g volume:646  |g year:2020  |g number:22  |g pages:1839-1845  |g extent:7  |a Computational approaches for redox potentials of Iron(IV)-oxido complexes 
856 4 0 |u https://doi.org/10.1002/zaac.202000355  |x Verlag  |x Resolving-System  |z kostenfrei  |3 Volltext 
856 4 0 |u https://onlinelibrary.wiley.com/doi/abs/10.1002/zaac.202000355  |x Verlag  |z kostenfrei  |3 Volltext 
951 |a AR 
992 |a 20230421 
993 |a Article 
994 |a 2020 
998 |g 129739294  |a Martin, Bodo  |m 129739294:Martin, Bodo  |d 120000  |d 120200  |e 120000PM129739294  |e 120200PM129739294  |k 0/120000/  |k 1/120000/120200/  |p 3  |y j 
998 |g 122976843  |a Comba, Peter  |m 122976843:Comba, Peter  |d 120000  |d 120200  |e 120000PC122976843  |e 120200PC122976843  |k 0/120000/  |k 1/120000/120200/  |p 1  |x j 
999 |a KXP-PPN1843357992  |e 431253537X 
BIB |a Y 
SER |a journal 
JSO |a {"name":{"displayForm":["Peter Comba, Dieter Faltermeier, and Bodo Martin"]},"recId":"1843357992","note":["Gesehen am 21.04.2023"],"person":[{"role":"aut","family":"Comba","display":"Comba, Peter","given":"Peter"},{"role":"aut","given":"Dieter","family":"Faltermeier","display":"Faltermeier, Dieter"},{"given":"Bodo","family":"Martin","display":"Martin, Bodo","role":"aut"}],"title":[{"title":"Computational approaches for redox potentials of Iron(IV)-oxido complexes","title_sort":"Computational approaches for redox potentials of Iron(IV)-oxido complexes"}],"physDesc":[{"extent":"7 S."}],"relHost":[{"disp":"Computational approaches for redox potentials of Iron(IV)-oxido complexesZeitschrift für anorganische und allgemeine Chemie","note":["Gesehen am 28.02.2005"],"pubHistory":["1.1892 -"],"recId":"271601191","origin":[{"publisherPlace":"Weinheim","dateIssuedDisp":"1892-","dateIssuedKey":"1892","publisher":"Wiley-VCH"}],"part":{"volume":"646","pages":"1839-1845","text":"646(2020), 22, Seite 1839-1845","year":"2020","extent":"7","issue":"22"},"physDesc":[{"extent":"Online-Ressource"}],"titleTranslated":[{"translated":"Journal of inorganic and general chemistry"}],"titleAlt":[{"title":"ZAAC"}],"title":[{"title_sort":"Zeitschrift für anorganische und allgemeine Chemie","subtitle":"ZAAC = Journal of inorganic and general chemistry","title":"Zeitschrift für anorganische und allgemeine Chemie"}],"id":{"eki":["271601191"],"doi":["10.1002/(ISSN)1521-3749"],"zdb":["1481139-X"],"issn":["1521-3749"]},"language":["ger"],"type":{"media":"Online-Ressource","bibl":"periodical"}}],"origin":[{"dateIssuedDisp":"2020","dateIssuedKey":"2020"}],"id":{"doi":["10.1002/zaac.202000355"],"eki":["1843357992"]},"language":["eng"],"type":{"bibl":"article-journal","media":"Online-Ressource"}} 
SRT |a COMBAPETERCOMPUTATIO2020 

Ähnliche Einträge