title: DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment.
abstract: Density functional theory calculations (UB3LYP/EPR-III) for a series of radicals and radical ions were performed to check the internal consistency of the method and its implications to the theoretical concepts of electron paramagnetic resonance such as π-σ spin polarization, hyperconjugation and phenyl hyperconjugation. In the second part, experimental data for seven radicals (43 hyperfine coupling constants) are compared with calculations, yielding a correlation of r2= 0.97. Copyright © 2016 John Wiley & Sons, Ltd.
authors.affiliation: Institut für Chemie und Biochemie, Freie Universität Berlin, Takustrasse 3, 14195, Berlin, Germany.
authors.forename: Burkhard
authors.initials: B
authors.lastname: Kirste
keywords: DFT calculations; EPR; HFC; organic π radicals; phenyl hyperconjugation