Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds

Abstract : Soft X-ray photoelectron spectroscopy has been used to investigate the radiosensitizer nimorazole and related model compounds. We report the valence and C, N, and O 1s photoemission spectra and K-edge NEXAFS spectra of gas-phase nimorazole, 1-methyl-5-nitroimidazole, and 4(5)-nitroimidazole in combination with theoretical calculations. The valence band and core level spectra are in agreement with theory. We determine the equilibrium populations of the two tautomers in 4(5)-nitroimidazole and find a ratio of 1:0.7 at 390 K. The NEXAFS spectra of the studied nitroimidazoles show excellent agreement with spectra of compounds available in the literature that exhibit a similar chemical environment. By comparing 1-methyl-5-nitroimidazole (single tautomer) with 4(5)-nitroimidazole, we are able to disentangle the photoemission and photoabsorption spectra and identify features due to each single tautomer.
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Submitted on : Thursday, December 3, 2015 - 3:47:20 PM
Last modification on : Thursday, September 6, 2018 - 4:00:03 PM

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L. Feketeová, O. Plekan, M. Goonewardane, M. Ahmed, A. L. Albright, et al.. Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds. Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.9986-9995. ⟨10.1021/acs.jpca.5b05950⟩. ⟨in2p3-01237662⟩

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