id:"swepub:oai:DiVA.org:su-167489"
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03090naa a2200421 4500 | |
| 001 | oai:DiVA.org:su-167489 | |
| 003 | SwePub | |
| 008 | 190401s2019 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1674892 URI |
| 024 | 7 | a https://doi.org/10.1002/cssc.2018023952 DOI |
| 040 | a (SwePub)su | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Li, Ying-Ying4 aut |
| 245 | 1 0 | a Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru2Mn Complex |
| 264 | c 2019-02-05 | |
| 264 | 1 | b Wiley,c 2019 |
| 338 | a print2 rdacarrier | |
| 520 | a The heterotrinuclear complex A {[Ru-II(H2O)(tpy)](2)(mu-[Mn-II(H2O)(2)(bpp)(2)])}(4+) [tpy=2,2 ':6 ',2 ''-terpyridine, bpp=3,5-bis(2-pyridyl)pyrazolate] was found to catalyze water oxidation both electrochemically and photochemically with [Ru(bpy)(3)](3+) (bpy=2,2 '-bipyridine) as the photosensitizer and Na2S2O8 as the electron acceptor in neutral phosphate buffer. The mechanism of water oxidation catalyzed by this unprecedented trinuclear complex was studied by density functional calculations. The calculations showed that a series of oxidation and deprotonation events take place from A, leading to the formation of complex 1 (formal oxidation state of Ru1(IV)Mn(III)Ru2(III)), which is the starting species for the catalytic cycle. Three sequential oxidations of 1 result in the generation of the catalytically competing species 4 (formal oxidation state of Ru1(IV)Mn(V)Ru2(IV)), which triggers the O-O bond formation. The direct coupling of two adjacent oxo ligands bound to Ru and Mn leads to the production of a superoxide intermediate Int1. This step was calculated to have a barrier of 7.2 kcal mol(-1) at the B3LYP*-D3 level. Subsequent O-2 release from Int1 turns out to be quite facile. Other possible pathways were found to be much less favorable, including water nucleophilic attack, the coupling of an oxo and a hydroxide, and the direct coupling pathway at a lower oxidation state ((RuMnRuIV)-Mn-IV-Ru-IV). | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 653 | a density functional calculations | |
| 653 | a manganese | |
| 653 | a mechanism | |
| 653 | a trinuclear | |
| 653 | a water oxidation | |
| 653 | a Green & Sustainable Science & Technology | |
| 700 | 1 | a Gimbert, Carolina4 aut |
| 700 | 1 | a Llobet, Antoni4 aut |
| 700 | 1 | a Siegbahn, Per E. M.u Stockholms universitet,Institutionen för organisk kemi4 aut0 (Swepub:su)ps |
| 700 | 1 | a Liao, Rong-Zhen4 aut |
| 710 | 2 | a Stockholms universitetb Institutionen för organisk kemi4 org |
| 773 | 0 | t ChemSusChemd : Wileyg 12:5, s. 1101-1110q 12:5<1101-1110x 1864-5631x 1864-564X |
| 856 | 4 | u https://recercat.cat//bitstream/2072/353518/1/203_ChemSusChem_Quantum_2019.pdf |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-167489 |
| 856 | 4 8 | u https://doi.org/10.1002/cssc.201802395 |
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