Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study

wim — Mon, 03 Oct 2011 08:48:49 +0000

H. De Cooman, E. Pauwels, H. Vrielinck, A. Dimitrova, N.D. Yordanov, E. Sagstuen, M. Waroquier, F. Callens

Spectrochimica Acta Part A (Mol. & biomol.)

69 (5), 1372-1383

2008

Abstract

The results are presented of an electron magnetic resonance analysis at 110 K of radiation-induced defects in sucrose single crystals X-irradiated at room temperature, yielding a total of nine 1H hyperfine coupling tensors assigned to three different radical species. Comparisons are made with results previously reported in the literature. By means of electron paramagnetic resonance and electron nuclear double resonance temperature variation scans, most of the discrepancies between the present 110 K study and a previous 295 K study by Sagstuen and co-workers are shown to originate from the temperature dependence of proton relaxation times and hyperfine coupling constants. Finally, radical models previously suggested in the literature are convincingly refuted by means of quantum chemical density functional theory calculations.

DOI

http://dx.doi.org/10.1016/j.saa.2007.09.033

Private attachment

08 spect. acta A 69(5)1372 de cooman.pdf

Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study

wim — Mon, 17 Oct 2011 10:53:05 +0000

H. De Cooman, A. Dimitrova, E. Pauwels, H. Vrielinck, E. Sagstuen, N.D. Yordanov, M. Waroquier, F. Callens

Talk

Conference / event / venue

10th International Workshop on Electron Magnetic Resonance Of Disordered Systems

Sofia, Bulgaria

Thursday, 7 June, 2007 to Thursday, 14 June, 2007

Center for Molecular Modeling - A. Dimitrova

Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study

Abstract

DOI

Private attachment

Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study

Conference / event / venue