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Article

A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase

1
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria
2
Vienna Research Platform on Accelerating Photoreaction Discovery, University of Vienna, Währinger Str. 17, 1090 Wien, Austria
*
Author to whom correspondence should be addressed.
Current address: Chemistry Department, Universidad Autónoma de Madrid, Calle Francisco Tomás y Valiente, 7, 28049 Madrid, Spain.
Academic Editor: Yusuke Yamada
Catalysts 2021, 11(4), 493; https://doi.org/10.3390/catal11040493
Received: 16 March 2021 / Revised: 6 April 2021 / Accepted: 8 April 2021 / Published: 13 April 2021
We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem II—with parameter sets for two different oxidation states. Most force field parameters involving metal atoms have been newly parametrized and the harmonic terms refined using hybrid quantum mechanics/molecular mechanics reference simulations, although some parameters were adapted from pre-existing force fields of vanadate cages and manganese oxo dimers. The characteristic Jahn–Teller distortions of d4 MnIII ions in octahedral environments are recovered by the force field. As an application, the developed parameters have been used to calculate the redox potential of the [MnIIIMn3IV] ⇌ [Mn4IV]+e half-reaction in acetonitrile by means of Marcus theory. View Full-Text
Keywords: artificial photosynthesis; polyoxometalates; molecular dynamics; force field parameters; Marcus theory; redox reactions; QM/MM artificial photosynthesis; polyoxometalates; molecular dynamics; force field parameters; Marcus theory; redox reactions; QM/MM
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MDPI and ACS Style

Cárdenas, G.; Marquetand, P.; Mai, S.; González, L. A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase. Catalysts 2021, 11, 493. https://doi.org/10.3390/catal11040493

AMA Style

Cárdenas G, Marquetand P, Mai S, González L. A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase. Catalysts. 2021; 11(4):493. https://doi.org/10.3390/catal11040493

Chicago/Turabian Style

Cárdenas, Gustavo, Philipp Marquetand, Sebastian Mai, and Leticia González. 2021. "A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase" Catalysts 11, no. 4: 493. https://doi.org/10.3390/catal11040493

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