alexa DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment.


Chemical Sciences Journal

Author(s): Kirste B

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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. Copyright © 2016 John Wiley & Sons, Ltd. This article was published in Magn Reson Chem and referenced in Chemical Sciences Journal

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