Abstract
Substituent effects on the hyperfine interaction (hfi) constants of hydrocarbon, quinone, aza-, and hydroazaaromatic radicals are analyzed in terms of π-bound electron perturbation theory. For odd alternant radicals, substituent effects are described in terms of second-order perturbation theory using a quadratic dependence on the constants of the substituents. The results of the calculation agree well with the available experimental data.
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Vysotskii, Y.B., Bryantsev, V.S. Substituent Effects on Hyperfine Coupling Constants Analyzed in Terms of π-Bound Electron Perturbation Theory. Journal of Structural Chemistry 44, 803–812 (2003). https://doi.org/10.1023/B:JORY.0000029818.45976.b0
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DOI: https://doi.org/10.1023/B:JORY.0000029818.45976.b0