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

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• 作者：Linda Feketeov谩 ; Oksana Plekan ; Mayanthi Goonewardane ; Marawan Ahmed ; Abigail L. Albright ; Jonathan White ; Richard A. J. O鈥橦air ; Michael R. Horsman ; Feng Wang ; Kevin C. Prince
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：October 1, 2015
• 年：2015
• 卷：119
• 期：39
• 页码：9986-9995
• 全文大小：556K
• ISSN：1520-5215

文摘

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.