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- W2414933054 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." @default.
- W2414933054 created "2016-06-24" @default.
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- W2414933054 date "2015-09-18" @default.
- W2414933054 modified "2023-09-30" @default.
- W2414933054 title "Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds" @default.
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- W2414933054 doi "https://doi.org/10.1021/acs.jpca.5b05950" @default.
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