Title of article
Density functional studies of free radicals: accurate geometry and hyperfine coupling prediction for semiquinone anions
Author/Authors
OʹMalley، نويسنده , , Patrick J. and Collins، نويسنده , , Simon J.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
5
From page
296
To page
300
Abstract
Density functional calculations utilising the B3LYP functional are used to calculate geometries together with 1H, 13C and 17O isotropic coupling constants for p-benzosemiquinone, durosemiquinone and plastosemiquinone anion radicals. Comparison of results obtained with experimental determinations indicates excellent agreement between theory and experiment.
Journal title
Chemical Physics Letters
Serial Year
1996
Journal title
Chemical Physics Letters
Record number
1778042
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