Calculation of spin densities of radicals of pyrimidine-type bases by density functional theory. Influence of solvent and comparison with EPR results
Abstract
Spin densities and hyperfine coupling (hfc) constants of
a Institute of Surface Modification, Permoserstrasse 15, Leipzig, Germany
b Uniersity of Leipzig, Faculty of Chemistry and Mineralogy, Institute of Physical and Theoretical Chemistry, Johannisallee 29, Leipzig, Germany
c Uniersity of Leipzig, Faculty of Chemistry and Mineralogy, Interdisciplinary Group for Time Resoled Spectroscopy, Permoserstrasse 15, Leipzig, Germany
Spin densities and hyperfine coupling (hfc) constants of
S. Naumov, A. Barthel, J. Reinhold, F. Dietz, J. Geimer and D. Beckert, Phys. Chem. Chem. Phys., 2000, 2, 4207 DOI: 10.1039/B004618N
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