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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 (författare)
- KTH,Tillämpad fysikalisk kemi
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- Zhang, Biaobiao (författare)
- KTH,Organisk kemi
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- Kloo, Lars (författare)
- KTH,Tillämpad fysikalisk kemi
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- Sun, Licheng, 1962- (författare)
- KTH,Organisk kemi
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(creator_code:org_t)
- Elsevier B.V. 2021
- 2021
- Engelska.
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Ingår i: Journal of Energy Challenges and Mechanics. - : Elsevier B.V.. - 2056-9386. ; 57, s. 436-442
- Relaterad länk:
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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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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- 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
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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