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Density Functional Theory calculations on the magnetic properties of the model tyrosine radical–histidine complex mimicking tyrosyl radical YD in Photosystem II

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Results of Density Functional Theory (DFT) theoretical investigations, which use a model tyrosyl (Tyr) radical and tyrosyl–histidine (Tyr-His) complex to mimick the YD radical in Photosystem II (PSII) are presented and compared to experimental results from 15N Electron-Nuclear Double Resonance spectroscopy (ENDOR) studies of the τ nitrogen coupling from His-189 in the PSII Tyr-His complex. The DFT calculations are performed using an optimized geometry of the tyrosine radical and Tyr-His complex. The conformational space of the Tyr-His tandem is explored by varying the relative geometry of the two components; relevant parameters, such as the spin distribution on the phenoxy-ring carbons of the Tyr radical and the EPR hyperfine tensors, are calculated at each geometry and compared with the available experimental data. The isotropic 15N-ENDOR signal arising from spin delocalization on the His hydrogen-bonded to the PSII tyrosine radical is analyzed in terms of the DFT obtained parameters. The calculations of the g tensor using the Gauge Independent Atomic Orbital (GIAO) approach are presented and the influence of the geometry of the Tyr-His complex on the deviation of the g-tensor elements from the free electron values is discussed.

Affiliations: 1: Department of Chemistry, University of California Davis, One Shields Avenue, Davis, California, 95616, USA


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