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

The Journal of Physical Chemistry. a
Linda FeketeováKevin C Prince

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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Citations

Aug 2, 2017·Journal of Mass Spectrometry : JMS·Eero ItäläEdwin Kukk
Nov 2, 2019·Journal of the American Society for Mass Spectrometry·Rebecca MeißnerStephan Denifl
Dec 11, 2019·International Journal of Molecular Sciences·Mónica MendesPaulo Limão-Vieira
Jul 12, 2017·Chemistry : a European Journal·Anita RibarStephan Denifl
Nov 24, 2016·The Journal of Chemical Physics·P BolognesiL Avaldi
Apr 20, 2019·Frontiers in Chemistry·Paola BolognesiLorenzo Avaldi
Jun 10, 2020·The Journal of Physical Chemistry. a·Eero ItäläEdwin Kukk
Apr 19, 2019·The Journal of Physical Chemistry. a·M MendesP Limão-Vieira
Feb 27, 2019·The Journal of Physical Chemistry. a·Eero ItäläEdwin Kukk
Oct 2, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mauro SattaPaola Bolognesi

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