isotropic and anisotropic hyperfine coupling prediction for the tyrosyl radical using hybrid density functional methods
نویسندگان
چکیده
Hybrid density functional calculations are used to directly calculate the principal hyperfine tensor values for H, C and O in two models of the tyrosyl radical, p-methylphenoxyl and p-ethylphenoxyl. Both hydrogen bonded and non-hydrogen bonded phenoxyl radicals are studied. A comparison is made between calculated values and those obtained from experimental EPR and ENDOR studies. Outstanding agreement between experiment and theory is observed.
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