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Necessity of struct...
Necessity of structural rearrangements for O[sbnd]O bond formation between O5 and W2 in photosystem II
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- Guo, Yu (author)
- KTH,Tillämpad fysikalisk kemi
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- Zhang, Biaobiao (author)
- KTH,Organisk kemi
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- Kloo, Lars (author)
- KTH,Tillämpad fysikalisk kemi
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- Sun, Licheng, 1962- (author)
- KTH,Organisk kemi
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(creator_code:org_t)
- Elsevier B.V. 2021
- 2021
- English.
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In: Journal of Energy Challenges and Mechanics. - : Elsevier B.V.. - 2056-9386. ; 57, s. 436-442
- Related links:
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https://doi.org/10.1...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- Numerous aspects of the water oxidation mechanism in photosystem II have not been fully elucidated, especially the O[sbnd]O bond formation pathway. However, a body of experimental evidences have identified the O5 and W2 ligands of the oxygen-evolving complex as the highly probable substrate candidates. In this work, we studied O[sbnd]O bond formation between O5 and W2 based on the native Mn4Ca cluster by density functional calculations. Structural rearrangements before the formation of the S4 state were found as a prerequisite for O[sbnd]O bond formation between O5 and W2, regardless if the suggested pathways involving the typical Mn1(IV)-O[rad] species or the recently proposed Mn4(VII)(O)2 species. Possible alternatives for the S2 → S3 and S3 → S4 transitions accounting for such required rearrangements are discussed. These findings reflect that the structural flexibility of the Mn4Ca cluster is essential to allow structural rearrangements during the catalytic cycle.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Density functional theory
- Oxygen-evolving complex
- O[sbnd]O bond formation
- Structural rearrangement
- Substrate water
- Binary alloys
- Calcium alloys
- Bond formation
- Catalytic cycles
- Experimental evidence
- Oxygen-evolving complexes
- Photosystem II
- Structural flexibilities
- Water oxidation
- Manganese alloys
Publication and Content Type
- ref (subject category)
- art (subject category)
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