Premium
DFT‐EPR study of radiation‐induced radicals in α‐ D ‐glucose
Author(s) -
Pauwels Ewald,
Van Speybroeck Veronique,
Vanhaelewyn Gauthier,
Callens Freddy,
Waroquier Michel
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20131
Subject(s) - electron paramagnetic resonance , radical , chemistry , hyperfine structure , anisotropy , tensor (intrinsic definition) , isotropy , molecule , density functional theory , crystallography , computational chemistry , molecular physics , nuclear magnetic resonance , atomic physics , physics , geometry , organic chemistry , optics , mathematics
The structures of two radiation‐induced radicals in solid‐state α‐ D ‐glucose have been identified by means of single‐molecule density function theory (DFT) calculations. Using the original crystalline structure as input, several radical models were created and their geometries optimized. Subsequently, electron paramagnetic resonance (EPR) parameters were calculated. During these calculations, the global orientation of the radical structure was kept fixed with respect to the crystal axes reference frame. This was essential to allow for an easy analysis of the hyperfine tensor principal directions, besides the isotropic and anisotropic coupling constants. By comparing these calculated EPR parameters with their experimentally determined counterparts, a plausible identification of two carbon‐centered glucose radicals was possible. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004