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Michal Malček, Lukáš Bučinský and Stanislav Biskupič

Calculations of hyperfine coupling constant of the TMPD molecule

The calculations of the hyperfine coupling constants (HFCC) of tetramethyl-p-Phenylenediamine (TMPD) are presented. Several DFT functionals are employed and the results are compared with the UHF and MP2 level of theory. Sensitivity of HFCC to the choice of the basis set is investigated. Impact of the different conformers of TMPD and the equivalence of methyl group hydrogens on the HFCC values is considered. The solvent effects are introduced via polarizable continuum model and compared with in vacuo calculations. Last but not least, molecular dynamics is employed to include the solvent molecules as well as the dynamics explicitly, accounting similar conditions comparing to the liquid phase EPR experiment.

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Marek Wiertel, Zbigniew Surowiec, Mieczysław Budzyński, Jan Sarzyński and Anatoly I. Beskrovnyi

, silicides, and phosphides of transition and noble metals. J. Less-Common Met. , 82 , 75–80. DOI: 10.1016/0022-5088(81)90200-9. 7. Wiertel, M., Surowiec, Z., Beskrovnyi, A. I., Sarzyński, J., & Budzyński, M. (2005). Determination of magnetic moments and hyperfine fields in ScFe 2 Laves phase compound. Annual Report Frank Laboratory of Neutron Physics . Dubna, Russian Federation: Joint Institute for Nuclear Research. Retrieved June 18, 2014 from: http://flnp.jinr.ru/img/304/188_2005_Annual_Report.pdf . 8. Yamada, H. (1988). Electronic structure and magnetic

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Katerina Makarova, Kinga Drązikowska, Beata Suska, Katarzyna Zawada and Iwona Wawer

). Phenyl N-tert-butyl nitrone forms nitric oxide as a result of its Fe(III)-catalyzed hydrolysis or hydroxyl radical adduct formation. Free Radic. Res. , 23 , 1–14. 13. Jerzykiewicz, M., Ćwieląg-Piasecka, I., Witwicki, M., & Jezierski, A. (2010). EPR spin trapping and DFT studies on structure of active antioxidants in biogycerol. Chem. Phys. Lett. , 497 , 135–141. 14. Ucun, F., & Aydın, S. G. (2014). Calculated optimized structures and hyperfine coupling constants of some radical adducts of α-phenyl-N-tert-butyl nitrone in water and benzene solutions. J

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Žarko Mitić, Goran M. Nikolić, Milorad Cakić, Sanja Mitić, Goran S. Nikolić and Stevo Najman

. Berglund B, Lindgren J, Tegenfeldt J. O-H and O-D stretching vibrations in isotopically dilute HDO molecules in some solid hydrates. J Mol Struct 1978; 43: 169–77. https://doi.org/10.1016/0022-2860(78)80004-0 45. Berglund B, Lindgren J, Tegenfeldt J. On the correlation between deuteron quadrupole coupling constants, O-H and O-D stretching frequencies and hydrogen-bond distances in solid hydrates. J Mol Struct 1978; 43: 179–91. https://doi.org/10.1016/0022-2860(78)80005-2 46. Brink G, Falk M. Infrared studies of water in crystalline hydrates: Ba (NO2) 2 •H2O

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Ivan Spasojević

-96. Svistunenko DA, Cooper CE. A new method of identifying the site of tyrosyl radicals in proteins. Biophys J 2004; 87: 582-95. Un S. The g-values and hyperfine coupling of amino acid radicals in proteins: comparison of experimental measurements with ab initio calculations. Magn Reson Chem 2005; 43: S229-S236. Alvarez B, Demicheli V, Durán R, Trujillo M, Cerveñansky C, Freeman BA, et al. Inactivation of human Cu, Zn superoxide dismutase by peroxynitrite and formation of histidinyl radical. Free Radical Biol Med 2004; 37: 813