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A Computational Study of the S2 State in the Oxygen-Evolving Complex of Photosystem II by Electron Paramagnetic Resonance Spectroscopy

Department of Chemical and Forensic Science, Faculty of Science, Botswana International University of Science and Technology, Private Bag 16, Palapye, Botswana
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Academic Editor: Michael Moustakas
Molecules 2021, 26(9), 2699; https://doi.org/10.3390/molecules26092699
Received: 25 March 2021 / Revised: 22 April 2021 / Accepted: 24 April 2021 / Published: 4 May 2021
(This article belongs to the Special Issue Photosystem II Photochemistry in Biotic and Abiotic Stress)
The S2 state produces two basic electron paramagnetic resonance signal types due to the manganese cluster in oxygen-evolving complex, which are influenced by the solvents, and cryoprotectant added to the photosystem II samples. It is presumed that a single manganese center oxidation occurs on S1 → S2 state transition. The S2 state has readily visible multiline and g4.1 electron paramagnetic resonance signals and hence it has been the most studied of all the Kok cycle intermediates due to the ease of experimental preparation and stability. The S2 state was studied using electron paramagnetic resonance spectroscopy at X-band frequencies. The aim of this study was to determine the spin states of the g4.1 signal. The multiline signal was observed to arise from a ground state spin ½ centre while the g4.1 signal generated at ≈140 K NIR illumination was proposed to arise from a spin 52 center with rhombic distortion. The ‘ground’ state g4.1 signal was generated solely or by conversion from the multiline. The data analysis methods used involved numerical simulations of the experimental spectra on relevant models of the oxygen-evolving complex cluster. A strong focus in this paper was on the ‘ground’ state g4.1 signal, whether it is a rhombic 52 spin state signal or an axial 32 spin state signal. The data supported an X-band CW-EPR-generated g4.1 signal as originating from a near rhombic spin 5/2 of the S2 state of the PSII manganese cluster. View Full-Text
Keywords: photosystem II; spectrum; g4.1 signal; multiline; oxidation; simulation photosystem II; spectrum; g4.1 signal; multiline; oxidation; simulation
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MDPI and ACS Style

Baituti, B.; Odisitse, S. A Computational Study of the S2 State in the Oxygen-Evolving Complex of Photosystem II by Electron Paramagnetic Resonance Spectroscopy. Molecules 2021, 26, 2699. https://doi.org/10.3390/molecules26092699

AMA Style

Baituti B, Odisitse S. A Computational Study of the S2 State in the Oxygen-Evolving Complex of Photosystem II by Electron Paramagnetic Resonance Spectroscopy. Molecules. 2021; 26(9):2699. https://doi.org/10.3390/molecules26092699

Chicago/Turabian Style

Baituti, Bernard; Odisitse, Sebusi. 2021. "A Computational Study of the S2 State in the Oxygen-Evolving Complex of Photosystem II by Electron Paramagnetic Resonance Spectroscopy" Molecules 26, no. 9: 2699. https://doi.org/10.3390/molecules26092699

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