Structural Model Studies for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional Calculations.


Mössbauer isomer shift parameters have been obtained for both density functional theory (DFT) OPBE and OLYP functionals by linear regressions between the measured isomer shifts and calculated electron densities at Fe nuclei for a number of Fe(2+,2.5+) and Fe(2.5+,3+,3.5+,4+) complexes grouped separately. The calculated isomer shifts and quadrupole… (More)


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