{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["22(23)"],"submitter":["Satta M"],"funding":["COST","European Cooperation in Science and Technology"],"pubmed_abstract":["Nitroimidazoles are a class of chemicals with a remarkable broad spectrum of applications from the production of explosives to the use as radiosensitizers in radiotherapy. The understanding of thedynamics of their fragmentation induced by ionizing sources is of fundamental interest. The goal of this work is to theoretically investigate the kinetic competition between the two most important decomposition channels of 2, 4 and 5-Nitroimidazole cations: the NO and NO<sub>2</sub> losses. The calculated rate constants of the two processes are in very good agreement with the experimental Photoelectron-Photoion Coincidence (PEPICO) branching ratio. This study solves the intriguing and theoretically unexplained experimental observation that 2-Nitroimidazole, at variance with the other two regio-iso"],"journal":["Chemphyschem : a European journal of chemical physics and physical chemistry"],"pagination":["2387-2391"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9293481"],"repository":["biostudies-literature"],"pubmed_title":["Ionization of 2- and 4(5)-Nitroimidazoles Radiosensitizers: A \"Kinetic Competition\" Between NO<sub>2</sub> and NO Losses."],"pmcid":["PMC9293481"],"pubmed_authors":["Casavola AR","Avaldi L","Satta M","Cartoni A","Catone D","Castrovilli MC","Borocci S","Chiarinelli J","Bolognesi P"],"additional_accession":[]},"is_claimable":false,"name":"Ionization of 2- and 4(5)-Nitroimidazoles Radiosensitizers: A \"Kinetic Competition\" Between NO<sub>2</sub> and NO Losses.","description":"Nitroimidazoles are a class of chemicals with a remarkable broad spectrum of applications from the production of explosives to the use as radiosensitizers in radiotherapy. The understanding of thedynamics of their fragmentation induced by ionizing sources is of fundamental interest. The goal of this work is to theoretically investigate the kinetic competition between the two most important decomposition channels of 2, 4 and 5-Nitroimidazole cations: the NO and NO<sub>2</sub> losses. The calculated rate constants of the two processes are in very good agreement with the experimental Photoelectron-Photoion Coincidence (PEPICO) branching ratio. This study solves the intriguing and theoretically unexplained experimental observation that 2-Nitroimidazole, at variance with the other two regio-iso","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Dec","modification":"2026-05-09T23:11:32.043Z","creation":"2022-08-04T07:09:48.57Z"},"accession":"S-EPMC9293481","cross_references":{"pubmed":["34597457"],"doi":["10.1002/cphc.202100629"]}}