Abstract
A scheme of consitent quantum-chemical calculations of constants of isotropic hyperfine coupling (IHFC) with protons (a isoH ) in free radicals is considered for the case where the spin populations ρs H are determined in the basic set of symmetrically orthogonalized atomic orbitals taking model σ-and π-electron fragments as an example. The competence of using two coefficients of proportionalityK(H) when estimating the proton IHFC constants by semiempirical quantum-chemical methods was demonstrated. Theoretical substantiation of empirical values of the above coefficients previously used is revealed.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 245–249, February, 1999.
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Chuvylkin, N.D., Tokmachev, A.M. On quantum-chemical estimates of constants of isotropic hyperfine coupling with protons in free radicals. Russ Chem Bull 48, 245–249 (1999). https://doi.org/10.1007/BF02494540
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DOI: https://doi.org/10.1007/BF02494540