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EMR Study and DFT-assisted identification of transient radicals in X‑irradiated crystalline sucrose

Jevgenij Kusakovskij UGent, Freddy Callens UGent and Henk Vrielinck UGent (2015) JOURNAL OF PHYSICAL CHEMISTRY B. 119(22). p.6562-6570
abstract
Solid-state sucrose is a well-known dosimetric system, which is capable of reliable dose estimates only at a considerable time after exposure. Immediately after irradiation at room temperature, its electron paramagnetic resonance (EPR) spectrum is dominated by contributions from unstable radicals, which are studied here using continuous-wave EPR and electron−nuclear double resonance (ENDOR) spectroscopy. Four hyperfine tensors of proton couplings were determined, associated with two radical species, and subsequently compared to density functional theory calculation results, which led to the identification of the species with lower abundance (U2) as a radical formed by a H abstraction from C4. The more abundant center (U1) has not been definitively identified yet, but we present compelling evidence that it should be a C6 centered radical. Comparison of the simulated EPR spectra with all available data to the experimental ones suggests that the EPR spectrum of X-irradiated sucrose immediately after irradiation can now be almost entirely understood.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
sucrose, radiation-induced radicals, EPR, single crystals, X-rays, ENDOR, ELECTRON MAGNETIC-RESONANCE, DENSITY-FUNCTIONAL THEORY, SPACE GAUSSIAN PSEUDOPOTENTIALS, RADIATION-INDUCED DEFECTS, SINGLE-CRYSTALS, SPIN-RESONANCE, PARAMAGNETIC-RESONANCE, EPR-SPECTRUM, PARAMETERS, SUGAR
journal title
JOURNAL OF PHYSICAL CHEMISTRY B
J. Phys. Chem. B
volume
119
issue
22
pages
6562 - 6570
Web of Science type
Article
Web of Science id
000355893400008
JCR category
CHEMISTRY, PHYSICAL
JCR impact factor
3.187 (2015)
JCR rank
48/144 (2015)
JCR quartile
2 (2015)
ISSN
1520-6106
DOI
10.1021/acs.jpcb.5b02468
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
5964611
handle
http://hdl.handle.net/1854/LU-5964611
date created
2015-05-25 17:28:59
date last changed
2017-03-07 11:57:56
@article{5964611,
  abstract     = {Solid-state sucrose is a well-known dosimetric system, which is capable of reliable dose estimates only at a considerable time after exposure. Immediately after irradiation at room temperature, its electron paramagnetic resonance (EPR) spectrum is dominated by contributions from unstable radicals, which are studied here using continuous-wave EPR and electron\ensuremath{-}nuclear double resonance (ENDOR) spectroscopy. Four hyperfine tensors of proton couplings were determined, associated with two radical species, and subsequently compared to density functional theory calculation results, which led to the identification of the species with lower abundance (U2) as a radical formed by a H abstraction from C4. The more abundant center (U1) has not been definitively identified yet, but we present compelling evidence that it should be a C6 centered radical. Comparison of the simulated EPR spectra with all available data to the experimental ones suggests that the EPR spectrum of X-irradiated
sucrose immediately after irradiation can now be almost entirely understood.},
  author       = {Kusakovskij, Jevgenij and Callens, Freddy and Vrielinck, Henk},
  issn         = {1520-6106},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY B},
  keyword      = {sucrose,radiation-induced radicals,EPR,single crystals,X-rays,ENDOR,ELECTRON MAGNETIC-RESONANCE,DENSITY-FUNCTIONAL THEORY,SPACE GAUSSIAN PSEUDOPOTENTIALS,RADIATION-INDUCED DEFECTS,SINGLE-CRYSTALS,SPIN-RESONANCE,PARAMAGNETIC-RESONANCE,EPR-SPECTRUM,PARAMETERS,SUGAR},
  language     = {eng},
  number       = {22},
  pages        = {6562--6570},
  title        = {EMR Study and DFT-assisted identification of transient radicals in X\unmatched{2011}irradiated crystalline sucrose},
  url          = {http://dx.doi.org/10.1021/acs.jpcb.5b02468},
  volume       = {119},
  year         = {2015},
}

Chicago
Kusakovskij, Jevgenij, Freddy Callens, and Henk Vrielinck. 2015. “EMR Study and DFT-assisted Identification of Transient Radicals in X‑irradiated Crystalline Sucrose.” Journal of Physical Chemistry B 119 (22): 6562–6570.
APA
Kusakovskij, J., Callens, F., & Vrielinck, H. (2015). EMR Study and DFT-assisted identification of transient radicals in X‑irradiated crystalline sucrose. JOURNAL OF PHYSICAL CHEMISTRY B, 119(22), 6562–6570.
Vancouver
1.
Kusakovskij J, Callens F, Vrielinck H. EMR Study and DFT-assisted identification of transient radicals in X‑irradiated crystalline sucrose. JOURNAL OF PHYSICAL CHEMISTRY B. 2015;119(22):6562–70.
MLA
Kusakovskij, Jevgenij, Freddy Callens, and Henk Vrielinck. “EMR Study and DFT-assisted Identification of Transient Radicals in X‑irradiated Crystalline Sucrose.” JOURNAL OF PHYSICAL CHEMISTRY B 119.22 (2015): 6562–6570. Print.