VIBRATIONAL-SPECTRA OF 5-HALOGENOURACILS - PART II - SOLIDS

The selected regions of FTIR and FTRaman spectra of polycrystalline ur acil and all 5-halogenouracils are compared and interpreted in view of their crystal structures, and ab initio HF and MP2 calculations. The linear correlation between frequencies (both experimental and theoreti cal) as well as theoretical IR intensities and theoretical Raman activ ities, and the electronegativity, Cartledge ionic potential, and inver se mass of the halogen was tested for all studied modes. (C) 1998 Else vier Science B.V. All rights reserved.