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- W2071569408 abstract "The geometries and the isotropic hyperfine coupling constants of 17 different organic radicals and radical ions were calculated with the use of semiempirical, Hartree−Fock, and density functional methods. A good agreement between the experimental and the theoretical data was found when the geometry of the radical was optimized with density functional methods or the UHF/3-21G* ab initio method, and the Fermi interaction was calculated with the density functionals BLYP/6-31G* or B3LYP/6-31G* at the unrestricted level of theory. This statement holds for all types of radicals studied, i.e. neutral radicals (allyl, bicyclo[1.1.1]pent-1-yl, cubyl, 1,2,3,4,5,6-hexafluorocyclohexadienyl, 2-methyldihydrofuran-4-yl, •PH(CH3)3), radical cations (norbornadiene, quadricyclane, 1,8-dimethylnaphthalene, acenaphthene, tetramethylhydrazine, 1,2-di(tert-butyl)-1,2-dimethylhydrazine, 1,5-diazabicyclo[3.3.0]octane, 2,3-dimethyl-2,3-diazabicyclo[2.2.1]hept-5-ene), and radical anions (naphthalene, 1,8-dimethylnaphthalene, acenaphthene)." @default.
- W2071569408 created "2016-06-24" @default.
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- W2071569408 date "1996-01-01" @default.
- W2071569408 modified "2023-09-23" @default.
- W2071569408 title "Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree−Fock, and Density Functional Methods" @default.
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- W2071569408 doi "https://doi.org/10.1021/jp961696e" @default.
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