DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment |
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Authors: | Burkhard Kirste |
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Institution: | Institut für Chemie und Biochemie, Freie Universit?t Berlin, Berlin, Germany |
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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. |
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Keywords: | EPR DFT calculations HFC organic π radicals phenyl hyperconjugation |
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