Please use this identifier to cite or link to this item: https://doi.org/10.1021/jo0401671
Title: Electronic structure of persistent radicals: Nitroxides
Authors: Novak, I. 
Harrison, L.J. 
Kovac, B.
Pratt, L.M.
Issue Date: 29-Oct-2004
Citation: Novak, I., Harrison, L.J., Kovac, B., Pratt, L.M. (2004-10-29). Electronic structure of persistent radicals: Nitroxides. Journal of Organic Chemistry 69 (22) : 7628-7634. ScholarBank@NUS Repository. https://doi.org/10.1021/jo0401671
Abstract: The molecular and electronic structures of 10 free nitroxide radicals have been investigated by HeI/HeII photoelectron spectroscopy (UPS), DFT calculations, and comparison with the spectra of related compounds. We observe that the electronic structure of the nitroxide group is unaffected by substitution except in a carbonyl derivative where nitroxide group orbitals are noticeably stabilized. Also, we have detected small variations in the photoionization cross-sections for singlet and triplet states of cation, the states belonging to the same electron configuration. The relationship between electronic structure and radical reactivity is discussed, and an experimentally based estimate of delocalization energy of the unpaired electron is given. Some conflicting kinetic data on radical reactivity have been analyzed in view of the UPS results.
Source Title: Journal of Organic Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/76076
ISSN: 00223263
DOI: 10.1021/jo0401671
Appears in Collections:Staff Publications

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