Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms

Four radiation-induced carbon-centered radicals in dipotassium glucose-1-phosphate dihydrate single crystals are examined with DFT methods, consistently relying on a periodic computational scheme. Starting from a set of plausible radical models, EPR hyperfine coupling tensors are calculated for opti...

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Veröffentlicht in:	The journal of physical chemistry. B 2008-11, Vol.112 (47), p.15054-15063
Hauptverfasser:	Pauwels, Ewald, De Cooman, Hendrik, Vanhaelewyn, Gauthier, Sagstuen, Einar, Callens, Freddy, Waroquier, Michel
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Biophysical Chemistry Electron Spin Resonance Spectroscopy Glucosephosphates - chemistry Molecular Structure X-Rays
Online-Zugang:	Volltext
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