EPR studies of 5-bromouracil crystal after irradiation with X rays in the bromine K-edge region

Yokoya, Akinari; Takakura, Kaoru*; Watanabe, Ritsuko; Akamatsu, Ken*; Ito, Takashi*

X-ray absorption spectra from single crystals of 5-Bromouracil were measured with the transmission mode in the energy range from 13.41 to 13.50 keV using the linearly polarized synchrotron radiation (SR). A characteristic resonance structure, consisting of four peaks, was recognized in the spectra in the Br K-edge region. The intensities of these peaks were strongly dependent on the crystal rotation about the normal of the crystal b-c plane, which was set perpendicular to the X-ray beam direction. (SR X-rays are polarized in the horizontal plane.) Molecular orbital calculations indicate that these resonance peaks are associated with the transitions from the 1s electron of Br to the Br-C molecular antibonding orbitals and to a shape resonance. The observed anisotropy of each photoabsorption peak might originate from the angular dependences of these molecular orbitals.