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| - Density Functional Calculations on Alanine-Derived Radicals: Influence of MolecularEnvironment on EPR Hyperfine Coupling Constants
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| - The amino acid l-α-alanine and its associated radiation-induced radicals display particular characteristics insolid-state that make it very appropriate for use in Electron Paramagnetic Resonance (EPR) dosimetry. Incontrast to the number of experimental studies, relatively few theoretical studies have been published concerningthe EPR parameters of these radicals. However, these studies inadequately account for the molecularenvironment of the alanine radicals in the crystalline lattice. Here, we present Density Functional Theory(DFT) calculations on one of the stable radiation-induced radicals of l-α-alanine both in molecular clustermodels and in periodic models. An extensive investigation is presented on the various geometrical ingredientswhich have a substantial impact on the hyperfine coupling constants as the planarity of the radical backboneand the internal rotations of the final methyl and amino group vary. It is found that the accurate modeling ofthe hydrogen bonds with neighboring molecules is of utmost importance for an adequate reproduction of theexperimental data.
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