Evidence of O–O Bond
Formation in the Final
Metastable S3 State of Nature’s Water Oxidizing
Complex Implying a Novel Mechanism of Water Oxidation
Version 2 2019-01-18, 18:49
Version 1 2018-10-18, 15:49
Posted on 2019-01-18 - 18:49
A novel
mechanism for the final stages of Nature’s photosynthetic
water oxidation to molecular oxygen is proposed. This is based on
a comparison of experimental and broken symmetry density functional
theory (BS-DFT) calculated geometries and magnetic resonance properties
of water oxidizing complex models in the final metastable oxidation
state, S3. We show that peroxo models of the S3 state are in vastly superior agreement with the current experimental
structural determinations compared with oxo–hydroxo models.
Comparison of experimental and BS-DFT calculated 55Mn hyperfine
couplings for the electron paramagnetic resonance (EPR) visible form
shows better agreement for the oxo–hydroxo model. An equilibrium
between oxo–hydroxo and peroxo models is proposed for the S3 state and the major implications for the final steps in the
water oxidation mechanism are analyzed and discussed.
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Corry, Thomas
A; O’Malley, Patrick J (2018). Evidence of O–O Bond
Formation in the Final
Metastable S3 State of Nature’s Water Oxidizing
Complex Implying a Novel Mechanism of Water Oxidation. ACS Publications. Collection. https://doi.org/10.1021/acs.jpclett.8b02793
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