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| - AM1-SM2 Calculations Model the Redox Potential of NitroxylRadicals Such as TEMPO
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| - Nitroxyl radicals can be oxidized to N-oxo ammonium salts that are themselves useful oxidants forprimary and secondary alcohols. Several computational methods were investigated in order to predictthe redox potential of nitroxyl radicals and to better understand the behavior of different nitroxidesas catalysts for alcohol oxidation. The difference in calculated heats of formation for N-oxoammonium ions and nitroxyl radicals using AM1 did not lead to a useful correlation withexperimental redox potential as measured by cyclic voltammetry. However, when both the N-oxoammonium ion and the nitroxyl radical were evaluated using the Cramer−Truhlar solvation model(SM2), a linear correlation was observed between the difference in heats of formation and theexperimental redox values. This correlation may be used to correctly predict the redox potential ofnew nitroxyl radicals.
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