期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 9, 期 32, 页码 4587-4591出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b705042a
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We present resonant two-photon ionization (R2PI), UV-UV, and IR-UV double resonance spectra of xanthine seeded in a supersonic jet by laser desorption. We show that there is only one tautomer of xanthine which absorbs in the wavelength range of 36 700 to 37 700 cm(-1). The IR-UV double resonance spectrum shows three strong bands at 3444, 3485, and 3501 cm-1, all of which we assign as N-H stretching vibrations. Comparison of the IR-UV double resonance spectrum with frequencies and intensities obtained from density functional theory (DFT) and second order Moller Plesset (MP2) calculations suggests that the observed xanthine is the diketo N(7)H tautomer.
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