Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes
نویسندگان
چکیده
منابع مشابه
Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes.
Density functional theory calculations have been performed to calculate the one-electron redox potential for a series of oxoiron(IV) porphyrin complexes of the form [(TMP)Fe(IV)(O)(L)] (TMP = 5,10,15,20-tetramesitylporphyrinate). Different axial ligands were chosen (L = none, Im, ClO4(-), CH3CO2(-), Cl(-), F(-), SCH3(-)) in order to compare the results with recent electrochemical experiments. T...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2013
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct400975w