AI Article Synopsis
- Nitroxyl radicals can be converted to N-oxo ammonium salts, which serve as effective oxidants for alcohols.
- Various computational methods were tested to predict the redox potential of nitroxyl radicals and understand their catalytic behavior in alcohol oxidation.
- A successful correlation between calculated heats of formation and experimental redox potentials emerged when using the Cramer-Truhlar solvation model, offering a way to predict the redox potential for new nitroxyl radicals.
Article Abstract
Nitroxyl radicals can be oxidized to N-oxo ammonium salts that are themselves useful oxidants for primary and secondary alcohols. Several computational methods were investigated in order to predict the redox potential of nitroxyl radicals and to better understand the behavior of different nitroxides as catalysts for alcohol oxidation. The difference in calculated heats of formation for N-oxo ammonium ions and nitroxyl radicals using AM1 did not lead to a useful correlation with experimental redox potential as measured by cyclic voltammetry. However, when both the N-oxo ammonium 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 the experimental redox values. This correlation may be used to correctly predict the redox potential of new nitroxyl radicals.
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| http://dx.doi.org/10.1021/jo990636c | DOI Listing |
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