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De Cooman H, Pauwels E, Vrielinck H, et al. Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters. J Phys Chem B. 2008;112(24):7298-307doi: 10.1021/jp712004g.
De Cooman, H., Pauwels, E., Vrielinck, H., Sagstuen, E., Callens, F., & Waroquier, M. (2008). Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters. The journal of physical chemistry. B, 112(24), 7298-307. https://doi.org/10.1021/jp712004g
De Cooman, H, et al. "Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters." The journal of physical chemistry. B vol. 112,24 (2008): 7298-307. doi: https://doi.org/10.1021/jp712004g
De Cooman H, Pauwels E, Vrielinck H, Sagstuen E, Callens F, Waroquier M. Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters. J Phys Chem B. 2008 Jun 19;112(24):7298-307. doi: 10.1021/jp712004g. Epub 2008 May 29. PMID: 18507437.
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J Phys Chem B. 2008 Jun 19;112(24):7298-307. doi: 10.1021/jp712004g. Epub 2008 May 29.

Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters.

The journal of physical chemistry. B

H De Cooman, E Pauwels, H Vrielinck, E Sagstuen, F Callens, M Waroquier

Affiliations

  1. Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, B-9000 Gent, Belgium.

PMID: 18507437 DOI: 10.1021/jp712004g

Abstract

One of the major stable radiation-induced radicals in sucrose single crystals (radical T2) has been identified by means of density functional theory (DFT) calculations of electron magnetic resonance parameters. The radical is formed by a net glycosidic bond cleavage, giving rise to a glucose-centered radical with the major part of the spin density residing at the C 1 carbon atom. A concerted formation of a carbonyl group at the C 2 carbon accounts for the relatively small spin density at C 1 and the enhanced g factor anisotropy of the radical, both well-known properties of this radical from several previous experimental investigations. The experimentally determined and DFT calculated proton hyperfine coupling tensors agree very well on all accounts. The influence of the exact geometrical configuration of the radical and its environment on the tensors is explored in an attempt to explain the occurrence and characteristics of radical T3, another major species that is most likely another conformation of T2. No definitive conclusions with regard to the actual structure of T3 could be arrived at from this study. However, the results indicate that, most likely, T3 is identical in chemical structure to T2 and that changes in the orientation of neighboring hydroxy groups or changes in the configuration of the neighboring fructose ring can probably not account for the type and size of the discrepancies between T2 and T3.

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