ELDOR-detected Nuclear Magnetic Resonance (EDNMR) spectral simulations combined with broken symmetry density functional theory (BS-DFT) calculations are {used|utilized|employed|utilised|applied|made use of} to {obtain|acquire|get|receive} and to assign the 55Mn hyperfine coupling constants (hfcs) for modified {forms|types} {of the|from the|in the|on the|with the|of your} water oxidising {complex|complicated} {in the|within the|inside the} penultimate S3 state {of the|from the|in the|on the|with the|of your} water oxidation cycle. The study shows that an open cubane {form|type|kind} {of the|from the|in the|on the|with the|of your} core Mn4CaO6 cluster {is the|will be the|may be the|would be the|could be the|is definitely the} dominant S = {3|three} species in all {cases|instances|circumstances|situations} studied experimentally with no {need|require|want|need to have|will need|have to have} to invoke a closed cubane intermediate possessing a distorted pentacoordinate Mn4 ion. EDNMR simulations {found|discovered|identified|located} that {both|each} the experimental bandwidth and multi-nuclear transitions {may|might|could|may possibly|may well|may perhaps} alter relative EDNMR peak intensities, potentially {leading|top|major} to incorrect assignment of hfcs. The implications {of these|of those} findings for the water oxidation mechanism are discussed. 4-Iodobenzene-1,2-diol site 737790-46-4 structure PMID:24507727
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