Magnetic and Electronic Structural Properties of the S(3) State of Nature’s Water Oxidizing Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken-Symmetry Density Functional Theory

[Image: see text] ELDOR-detected nuclear magnetic resonance (EDNMR) spectral simulations combined with broken-symmetry density functional theory (BS-DFT) calculations are used to obtain and to assign the (55)Mn hyperfine coupling constants (hfcs) for modified forms of the water oxidizing complex in...

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Detalles Bibliográficos
Autores principales: Rogers, Ciarán J., Hardwick, Olivia, Corry, Thomas A., Rummel, Felix, Collison, David, Bowen, Alice M., O’Malley, Patrick J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9670293/
https://www.ncbi.nlm.nih.gov/pubmed/36406523
http://dx.doi.org/10.1021/acsomega.2c06151

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