H-1, C-13 AND O-17 ISOTROPIC AND ANISOTROPIC HYPERFINE COUPLING PREDICTION FOR THE TYROSYL RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS

Authors
OMALLEY PJ ELLSON D
Citation
Pj. Omalley et D. Ellson, H-1, C-13 AND O-17 ISOTROPIC AND ANISOTROPIC HYPERFINE COUPLING PREDICTION FOR THE TYROSYL RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS, Biochimica et biophysica acta. Bioenergetics, 1320(1), 1997, pp. 65-72
Citations number
18
Categorie Soggetti
Biology,Biophysics
Journal title
Biochimica et biophysica acta. Bioenergetics → ACNP
ISSN journal
00052728
Volume
1320
Issue
1
Year of publication
1997
Pages
65 - 72
Database
ISI
SICI code
0005-2728(1997)1320:1<65:HCAOIA>2.0.ZU;2-1
Abstract
Hybrid density functional calculations are used to directly calculate the principal hyperfine tensor values for H-1, C-13 and O-17 in two mo dels of the tyrosyl radical, p-methylphenoxyl and p-ethylphenoxyl. Bot h hydrogen bonded and non-hydrogen bonded phenoxyl radicals are studie d. A comparison is made between calculated values and those obtained f rom experimental EPR and ENDOR studies. Outstanding agreement between experiment and theory is observed.