Proton Isomers Rationalize the High- and Low-Spin
Forms of the S2 State Intermediate in the Water-Oxidizing
Reaction of Photosystem II
Posted on 2019-08-23 - 18:37
A new
paradigm for the high- and low-spin forms of the S2 state
of nature’s water-oxidizing complex in Photosystem
II is found. Broken symmetry density functional theory calculations
combined with Heisenberg–Dirac–van Vleck spin ladder
calculations show that an open cubane form of the water-oxidizing
complex changes from a low-spin, S = 1/2, to a high-spin, S = 5/2, form on protonation of the bridging O4 oxo. We
show that such models are fully compatible with structural determinations
of the S2 state by X-ray free-electron laser crystallography
and extended X-ray absorption fine structure and provide a clear rationale
for the effect of various treatments on the relative populations of
each form observed experimentally in electron paramagnetic resonance
studies.
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Corry, Thomas
A.; O’Malley, Patrick J. (2019). Proton Isomers Rationalize the High- and Low-Spin
Forms of the S2 State Intermediate in the Water-Oxidizing
Reaction of Photosystem II. ACS Publications. Collection. https://doi.org/10.1021/acs.jpclett.9b01372
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AUTHORS (2)
TC
Thomas
A. Corry
PO
Patrick J. O’Malley
KEYWORDS
X-ray absorptionO 4 oxotheory calculationsBroken symmetry densityS 2 State IntermediatePhotosystem IIX-ray free-electron laser crystallographyS 2 stateladder calculations showPhotosystem IILow-Spin Formsresonance studieswater-oxidizingWater-Oxidizing ReactionProton Isomers Rationalizelow-spin formscubane form