SOPHE Computation on Alanine Single Crystal EPR Spectra

Authors

  • Frida U Ermawati Physics Dept. Surabaya State University

DOI:

https://doi.org/10.26740/jpfa.v1n1.p23-32

Keywords:

ℓ-α-alanine, SAR, Computer simulation, SOPHE, Xepr

Abstract

Simulation of X-band first-derivative continuous-wave electron paramagnetic resonance (CW-EPR) experimental spectra of g-irradiated â„“-α-alanine single crystal has been carried out. The aim was to confirm the existence of radical induced by irradiation in the system. A SOPHE computer simulation software suite (v. 1.1.3) was utilized for that purpose. Six different X-band spectra measured from a number of defined crystal orientations to the external magnetic field B were recorded and simulated. The œaxial spectra (refer to the simulated spectra when the external B field was parallel to the crystal axes and that was measured at room temperature) confirm the simultaneous presence of the SAR, R2 and R3 radicals with the appropriate proportions. The œplanar spectra (refer to the simulated spectra when the B field was on the crystal planes), however, do not exactly fit to the experimental spectra. Together with the simulation outcomes, the problems that appear during the work, as well as the solutions proposed to overcome those problems are discussed.

References

Hanson, G.R.; Gates, K.E.; Noble, C.J.; Griffin, M.; Mitchell, A. and Benson, S. œXSophe-Sophe-XeprView A computer simulation software suite (v. 1.1.3) for the analysis of continuous wave EPR spectra. Journal of Inorganic Biochemistry. 98, 5, pages 903-916, 2004.

Sagstuen, E., Hole, E.O.; Haugedal, S.R.; Nelson, W.H. œAlanine radicals: Structure determination by EPR and ENDOR of single crystals X-irradiated at 295 K. Journal of Physical Chemistry A. 101, 50, pages 9763-9772, 1997.

Kuroda, S. and Miyagawa, I. œENDOR study of an irradiated crystal of â„“-alanine: Environment of the stable CH3ÄŠHCO2¯ radical. Journal of Chemical Physics. 76, pages 3933-3944, 1982.

Pilbrow, JR. et al. œPulsed EPR investigation of hyperfine structure in  irradiated alanine. Applied Radiation and Isotopes, 47, 11-12, pages 1257-1261, 1996.

Sagstuen, E.; Hole, E.O.; Haugedal, S.R.; Lund, A.; Eid, O.I.; Erickson, R. œEPR and ENDOR analysis of X-irradiated â„“-alanine and NaHC2O4  H2O. Simulation of microwave power dependence of satellite lines. Nucleonika, 42, 2, pages 353-372, 1997.

Nye, J.F. œPhysical properties of crystals: Their representations by tensors and matrices. Oxford University Press, Amen House, London E.C.4, pages 11-12, 1957.

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Published

2011-06-14

How to Cite

Ermawati, F. U. (2011) “SOPHE Computation on Alanine Single Crystal EPR Spectra”, Jurnal Penelitian Fisika dan Aplikasinya (JPFA), 1(1), pp. 23–32. doi: 10.26740/jpfa.v1n1.p23-32.

Issue

Vol. 1 No. 1 (2011)

Section

Articles

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