Abstract
Hybrid density functional calculations (B3LYP) are performed on the p-benzosemiquinone anion radical in its free and hydrogen-bonded forms. Geometries and hyperfine couplings are reported. A variety of basis sets ranging from split valence to full triple-ζ are employed. Converged results for hyperfine couplings are observed at the double-ζ level. Hydrogen bonding principally leads to increased spin density on the carbonyl carbon leading to an increase in the 13C isotropic and anisotropic hyperfine coupling of this atom. Comparison with experimentally determined isotropic and anisotropic hyperfine couplings shows good quantitative agreement between theoretical calculation and experiment.
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