### Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals

, Ewald Pauwels UGent, Henk Vrielinck UGent and Freddy Callens UGent (2010) 114(47). p.12417-12426
abstract
Stable free radical formation in fructose single crystals X-irradiated at room temperature was investigated using Q-band electron paramagnetic resonance (EPR) electron nuclear double resonance (ENDOR) and ENDOR Induced EPR (EIE) techniques ENDOR angular variations in the three main crystallographic planes allowed an unambiguous determination of 12 proton HFC tensors From the EIE studies these hyperfine interactions were assigned to six different radical species labeled F1-F6 Two of the radicals (F1 and F2) were studied previously by Vanhaelewyn et al [Vanhaelewyn G C A M Pauwels E Callens F J Waroquier, M Sagstuen E Matthys, P J Phys Chem A 2006 110, 2147] and Tarpan et al [Tarpan M A Vrielinick H De Cooman H Callens F J J Phys Chem A 2009 113 7994] The other four radicals arc reported here for the first time and periodic density functional theory (DFT) calculations were used to aid their structural identification For the radical F3 a C3 carbon centered radical with a carbonyl group at the C4 position is proposed The close similarity in HFC tensors suggests that 14 and F5 originite from the same type of radical stabilized in two slightly different conformations For these radicals a C2 carbon centered radical model with a carbonyl group situated at the C3 position is proposed A rather exotic C2 centered radical model is proposed for F6
author
organization
alternative title
Electron magnetic resonance and density functional theory study of room temperature X-irradiated beta-D-fructose single crystals
year
type
journalArticle (original)
publication status
published
subject
keyword
RADIATION-INDUCED RADICALS, SPACE GAUSSIAN PSEUDOPOTENTIALS, RHAMNOSE CRYSTALS, STABLE RADICALS, INDUCED DEFECTS, SPIN RESONANCE, ESR-ENDOR, SUCROSE, EPR, STATE
journal title
JOURNAL OF PHYSICAL CHEMISTRY A
J. Phys. Chem. A
volume
114
issue
47
pages
12417 - 12426
Web of Science type
Article
Web of Science id
000284454800008
ISSN
1089-5647
DOI
10.1021/jp107777v
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
I have transferred the copyright for this publication to the publisher
id
1078980
handle
http://hdl.handle.net/1854/LU-1078980
date created
2010-11-24 14:09:19
date last changed
2013-09-17 10:50:08
@article{1078980,
abstract     = {Stable free radical formation in fructose single crystals X-irradiated at room temperature was investigated using Q-band electron paramagnetic resonance (EPR) electron nuclear double resonance (ENDOR) and ENDOR Induced EPR (EIE) techniques ENDOR angular variations in the three main crystallographic planes allowed an unambiguous determination of 12 proton HFC tensors From the EIE studies these hyperfine interactions were assigned to six different radical species labeled F1-F6 Two of the radicals (F1 and F2) were studied previously by Vanhaelewyn et al [Vanhaelewyn G C A M Pauwels E Callens F J Waroquier, M Sagstuen E Matthys, P J Phys Chem A 2006 110, 2147] and Tarpan et al [Tarpan M A Vrielinick H De Cooman H Callens F J J Phys Chem A 2009 113 7994] The other four radicals arc reported here for the first time and periodic density functional theory (DFT) calculations were used to aid their structural identification For the radical F3 a C3 carbon centered radical with a carbonyl group at the C4 position is proposed The close similarity in HFC tensors suggests that 14 and F5 originite from the same type of radical stabilized in two slightly different conformations For these radicals a C2 carbon centered radical model with a carbonyl group situated at the C3 position is proposed A rather exotic C2 centered radical model is proposed for F6},
author       = {Tarpan, Mihaela Adeluta and Pauwels, Ewald and Vrielinck, Henk and Waroquier, Michel and Callens, Freddy},
issn         = {1089-5647},
journal      = {JOURNAL OF PHYSICAL CHEMISTRY A},
language     = {eng},
number       = {47},
pages        = {12417--12426},
title        = {Electron magnetic resonance and density functional theory study of room temperature X-irradiated \ensuremath{\beta}-D-fructose single crystals},
url          = {http://dx.doi.org/10.1021/jp107777v},
volume       = {114},
year         = {2010},
}


Chicago
Tarpan, Mihaela Adeluta, Ewald Pauwels, Henk Vrielinck, Michel Waroquier, and Freddy Callens. 2010. “Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-irradiated β-D-fructose Single Crystals.” Journal of Physical Chemistry A 114 (47): 12417–12426.
APA
Tarpan, M. A., Pauwels, E., Vrielinck, H., Waroquier, M., & Callens, F. (2010). Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals. JOURNAL OF PHYSICAL CHEMISTRY A, 114(47), 12417–12426.
Vancouver
1.
Tarpan MA, Pauwels E, Vrielinck H, Waroquier M, Callens F. Electron magnetic resonance and density functional theory study of room temperature X-irradiated β-D-fructose single crystals. JOURNAL OF PHYSICAL CHEMISTRY A. 2010;114(47):12417–26.
MLA
Tarpan, Mihaela Adeluta, Ewald Pauwels, Henk Vrielinck, et al. “Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-irradiated β-D-fructose Single Crystals.” JOURNAL OF PHYSICAL CHEMISTRY A 114.47 (2010): 12417–12426. Print.