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dc.contributor.authorMendes, M.-
dc.contributor.authorProbst, M.-
dc.contributor.authorMaihom, T.-
dc.contributor.authorGarcía, Gustavo-
dc.contributor.authorLimão-Vieira, P.-
dc.identifierdoi: 10.1021/acs.jpca.9b02064-
dc.identifierissn: 1520-5215-
dc.identifier.citationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 123: 4068-4073 (2019)-
dc.description6 pags. 4 figs.-
dc.description.abstractWe have performed comprehensive charge-transfer experiments yielding negative ion formation in collisions of fast neutral potassium atoms with nitroimidazole and methylated derivative molecules. The anionic pattern reveals that in the unimolecular decomposition of the precursor parent anion, single and multiple bond cleavages are attained. Selective excision of hydrogen atoms from the N1 position in 4-nitroimidazole (4NI) is completely blocked upon methylation in 1-methyl-4-nitroimidazole (1m4NI) and 1-methyl-5-nitroimidazole (1m5NI). Additionally, only 4NI and 2-nitroimidazole (2NI) are efficient in selectively producing neutral OH and NO radicals in contrast to 1m4NI and 1m5NI. These findings present a novel experimental evidence of selective chemical bond breaking by just tuning the proper collision energy in atom-molecule collision experiments. The present work contributes to the current need of pinpointing a class of charge-transfer collisions that exhibit selective reactivity of the kind demonstrated here, extending to tailored chemical control for different applications such as tumor radiation therapy through nitroimidazole-based radiosensitization.-
dc.description.sponsorshipM.M. acknowledges the Portuguese National Funding Agency FCT-MCTES through PD/BD/106038/2015 and together with PLV the research grants UID/FIS/00068/2019 (CEFITEC) and PTDC/FIS-AQM/31281/2017. This work was also supported by the Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); UID/ Multi/04378/2013 (UCIBIO). G.G. acknowledges the partial financial support from the Spanish Ministerio de Ciencia, Innovacion y Universidades (project no. FIS2016-80440) M.P. acknowledges the partial support by the Austrian Ministry of Science BMWF as part of the Uni-Infrastruturprogramm of the platform Scientific Computing at LFU Innsbruck.-
dc.publisherAmerican Chemical Society-
dc.titleSelective Bond Excision in Nitroimidazoles by Electron Transfer Experiments-
dc.contributor.funderFundação para a Ciência e a Tecnologia (Portugal)-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.contributor.funderFederal Ministry of Science, Research and Economy (Austria)-
dc.contributor.funderUniversity of Innsbruck-
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