An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

Abstract

Core excitation (NEXAFS) C 1s, N 1s, and O 1s gas-phase spectra of stable nitroxide free radical TEMPO and two of its amide-substituted analogues are assigned from the onset of the absorptions to the vicinity of the core-ionization thresholds using the theoretical TDDFT and ΔDFT methods.