An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues
Author:
Affiliation:
1. Department of Physical Chemistry
2. Ruđer Bošković Institute
3. HR-10000 Zagreb
4. Croatia
5. CNR-IOM
6. Laboratorio Nazionale TASC
7. 34149 Trieste
8. Italy
9. CNR-ISM
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.
Funder
Seventh Framework Programme
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00490C
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3. Study of substituent effects for aliphatic CH3–X compounds by resonant Auger spectroscopy
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5. The vibrationally resolved C 1s core photoelectron spectra of methane and ethane
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