A1 Refereed original research article in a scientific journal
Controlling NO Production Upon Valence Ionization of Nitroimidazoles
Authors: Eero Itälä, Hanna Myllynen, Johannes Niskanen, Jesús González-Vázquez, Yang Wang, Dang Trinh Ha, Stephan Denifl, Edwin Kukk
Publisher: AMER CHEMICAL SOC
Publication year: 2019
Journal: Journal of Physical Chemistry A
Journal name in source: JOURNAL OF PHYSICAL CHEMISTRY A
Journal acronym: J PHYS CHEM A
Volume: 123
Issue: 14
First page : 3074
Last page: 3079
Number of pages: 6
ISSN: 1089-5639
DOI: https://doi.org/10.1021/acs.jpca.8b11342
Abstract
Nitroimidazole exhibits a remarkable regiose-lective fragmentation subsequent to valence ionization, which is characterized by ejection of NO. As NO is also considered to be an effective radiosensitizer, we investigated its production efficiency as a function of isomeric composition (the site of the NO2 nitro group). We observe strong dependence in the 8.6-15 eV binding energy range, and moreover, that the production of NO can be effectively suppressed by methylation of nitroimidazole. This behavior can be understood by modification of the valence electronic structure with respect to the dissociation threshold, which gives rise to varying effective density of dissociative states. We find the NO yield to follow the efficiency of the nitroimidazole dervivatives as radiosensitizers, found in preclinical studies.
Nitroimidazole exhibits a remarkable regiose-lective fragmentation subsequent to valence ionization, which is characterized by ejection of NO. As NO is also considered to be an effective radiosensitizer, we investigated its production efficiency as a function of isomeric composition (the site of the NO2 nitro group). We observe strong dependence in the 8.6-15 eV binding energy range, and moreover, that the production of NO can be effectively suppressed by methylation of nitroimidazole. This behavior can be understood by modification of the valence electronic structure with respect to the dissociation threshold, which gives rise to varying effective density of dissociative states. We find the NO yield to follow the efficiency of the nitroimidazole dervivatives as radiosensitizers, found in preclinical studies.
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