Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice

Journal of Magnetic Resonance

Volumn 195, Issue 2, 2008, Pages 196-205

  Vrielinck, H ^a   De Cooman, H ^a   Tarpan, M A ^a   Sagstuen, E ^b   Waroquier, M ^a   Callens, F ^a  

^a GHENT UNIVERSITY   (Belgium)

^b UNIVERSITY OF OSLO   (Norway)

Author keywords

Ambiguity; DFT calculations; ENDOR; Fitting results; Hyperfine couplings

Indexed keywords

ELECTRON RESONANCE; ELECTRON SPIN RESONANCE SPECTROSCOPY; ISOMERS; MAGNETIC FIELDS; NUCLEAR MAGNETIC RESONANCE; PARAMAGNETIC RESONANCE; PARAMAGNETISM; RESONANCE; SEMANTICS; SULFUR COMPOUNDS;

AMBIGUITY; DFT CALCULATIONS; ENDOR; FITTING RESULTS; HYPERFINE COUPLINGS;

TENSORS;

ALGORITHM; ARTICLE; ARTIFACT; CHEMICAL MODEL; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE; METHODOLOGY; REPRODUCIBILITY; SENSITIVITY AND SPECIFICITY;

ALGORITHMS; ARTIFACTS; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; REPRODUCIBILITY OF RESULTS; SENSITIVITY AND SPECIFICITY;

EID: 55049114745     PISSN: 10907807     EISSN: 10960856     Source Type: Journal    
DOI: 10.1016/j.jmr.2008.09.017     Document Type: Article

References (22)

1. Schonland D.S. On the determination of principal g-values in electron spin resonance. Proc. Phys. Soc. Lond. 73 (1959) 788-792
2. Morton J.R., and Preston K.F. EPR spectroscopy of single crystals using a two-circle goniometer. J. Magn. Reson. 52 (1983) 457-474
3. Waller W.G., and Rogers M.T. Generalization of methods for determining g tensors. J. Magn. Reson. 9 (1972) 92-107
4. Atherton N.M. Principles of Electron Spin Resonance (1993), Ellis Horwood-Prentice Hall
5. Lund A., and Vänngård T. Note on the determination of principal fine and hyperfine coupling constants in ESR. J. Chem. Phys. 42 (1965) 2979-2980
6. De Cooman H., Pauwels E., Vrielinck H., Sagstuen E., Callens F., and Waroquier M. Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters. J. Phys. Chem. B 112 (2008) 7298-7307
7. De Cooman H., Pauwels E., Vrielinck H., Dimitrova A., Yordanov N., Sagstuen E., Waroquier M., and Callens F. Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study. Spectrochim. Acta A 69 (2008) 1372-1383
8. Tarpan M., Sagstuen E., Pauwels E., Vrielinck H., Waroquier M., and Callens F. Combined electron magnetic resonance and density functional theory study of 10 K X-irradiated β-d-fructose single crystals. J. Phys. Chem. A 112 (2008) 3898-3905
9. Pauwels E., Declerck R., Van Speybroeck V., and Waroquier M. Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations. Radiat. Res. 169 (2008) 8-18
10. Øhman K.T., Sanderud A., Hole E.O., and Sagstuen E. Single crystals of l-O-serine phosphate X-irradiated at low temperatures: EPR, ENDOR, EIE and DFT studies. J. Phys. Chem. A 110 (2006) 9585-9596
11. Jayatilaka N., and Nelson W.H. Structure of radicals from X-irradiated guanine derivatives: an experimental and computational study of sodium guanosine dihydrate single crystals. J. Phys Chem. B 111 (2007) 800-810
12. H. De Cooman, G. Vanhaelewyn, E. Pauwels, E. Sagstuen, M. Waroquier, F. Callens, Radiation-induced radicals in glucose-1-phosphate (I). Electron paramagnetic resonance and electron nuclear double resonance analysis of in situ X-irradiated single crystals at 77 K, J. Phys. Chem. B, accepted for publication.
13. E. Pauwels, H. De Cooman, G. Vanhaelewyn, E. Sagstuen, F. Callens, M. Waroquier, Radiation-induced radicals in glucose-1-phosphate (II). DFT analysis of structures and possible formation mechanisms, J. Phys. Chem. B, accepted for publication.
14. Gordy W. Theory and Applications of Electron Spin Resonance Techniques of Chemistry (volume XV) (1980), John Wiley and Sons, Inc.
15. Stoll S., and Schweiger A. EasySpin, a comprehensive software package for spectral simulation and analysis in EPR. J. Magn. Reson. 178 (2006) 42-55
16. Weil J.A., and Anderson J.H. Direct field effects in electron paramagnetic resonance spectra. J. Chem. Phys. 35 (1961) 1410-1417
17. Iwasaki M. Second-order perturbation treatment of the general spin hamiltonian in an arbitrary coordinate system. J. Magn. Reson. 16 (1974) 417-423
18. Weil J.A. Comments on second-order spin-Hamiltonian energies. J. Magn. Reson. 18 (1975) 113-116
19. Epel B., Manikandan P., Kroneck P.M.H., and Goldfarb D. High-field ENDOR and the sign of the hyperfine coupling. Appl. Magn. Reson. 21 (2001) 287-297
20. Yang T.C., and Hoffman B.M. A Davies/Hahn multi-sequence for studies of spin relaxation in pulsed ENDOR. J. Magn. Reson. 181 (2006) 280-286
21. Morton J.J.L., Lees N.S., Hoffman B.M., and Stoll S. Nuclear relaxation effects in davies ENDOR variants. J. Magn. Reson. 191 (2008) 315-321
22. Locher S.E., and Box H.C. ESR-ENDOR studies of X-irradiated glucose-1-phosphate dipotassium salt. J. Chem. Phys. 72 (1980) 828-832