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• W2012113904 endingPage "717" @default.
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• W2012113904 abstract "The group frequency of the N-O radical stretching vibration has received scant attention in the literature. The few existing treatments of the vibrational spectroscopy of nitroxides are incomplete at best and potentially misleading to workers in the field. To close this gap in the available knowledge, the existing literature on the vibrational spectra of nitroxide stable free radicals is critically reviewed with particular reference to the wavenumber position of the N-O* stretching vibration, nu(N-O*). Poor evidentiary bases for the assignment nu(N-O) were found in many instances. Ab initio Density Field Theory calculations using a model chemistry of UB3LYP at the 6-311++G(d,p) level were performed to obtain a theoretical band position of nu(N-O) for comparison with the published data. Large discrepancies between the theoretical and experimental values were found for the radical 3-carbamoyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxyl, which currently sets the lower limit of the accepted wavenumber range of nu(N-O*), as well as for the nitronyl and iminyl nitroxides. The wavenumber position of nu(N-O*) was found to occur in the range 1450-1420cm(-1) for 5-membered cyclic nitroxides and 1395-1340cm(-1) for 6-membered cyclic and acyclic nitroxides. In nitronyl nitroxides, the symmetric stretching vibration occurs in the region 1470cm(-1), but coupling to other modes makes specific band assignments problematic for the nitronyl nitroxide group." @default.
• W2012113904 created "2016-06-24" @default.
• W2012113904 creator A5046546827 @default.
• W2012113904 creator A5051873992 @default.
• W2012113904 creator A5091795745 @default.
• W2012113904 date "2008-09-01" @default.
• W2012113904 modified "2023-09-29" @default.
• W2012113904 title "The vibrational group frequency of the N–O stretching band of nitroxide stable free radicals" @default.
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• W2012113904 doi "https://doi.org/10.1016/j.saa.2007.08.017" @default.
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