期刊
CHEMICAL PHYSICS LETTERS
卷 327, 期 5-6, 页码 409-419出版社
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DOI: 10.1016/S0009-2614(00)00876-9
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The isotropic hyperfine tensor components (a(iso)) of six neutral mono-, bi- and tricyclic dithiazole radicals are computed using the UB1LYP hybrid density functional method. They are in very good quantitative agreement with those determined experimentally by EPR spectroscopy (< 0.47 G). Thus, for the first time, a(iso) of large bi- and tricyclic hetero-radicals that contain sulfur linked to nitrogen are accurately calculated without resorting to post-Hartree-Fock techniques. As predicted, the computed hyperfine tensors show that these C-2v molecules have no magnetically equivalent atoms [1]. (C) 2000 Elsevier Science B.V. All rights reserved.
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