Ionization of 2- and 4(5)-Nitroimidazoles Radiosensitizers: A "Kinetic Competition" Between NO 2 and NO Losses.

Autor: Satta M; Istituto per lo Studio dei Materiali Nanostrutturati (ISMN-CNR), Dipartimento di Chimica, Università degli studi di Roma La Sapienza, P.le Aldo Moro 5, 00185, Roma, Italy., Casavola AR; Istituto di Struttura della Materia (ISM-CNR), Area della Ricerca di Roma 1, Via Salaria Km 29,300, 00016, Monterotondo Scalo (RM), Italy., Cartoni A; Dipartimento di Chimica, Università degli studi di Roma La Sapienza, Pl.e Aldo Moro 5, 00185, Roma, Italy., Castrovilli MC; Istituto di Struttura della Materia (ISM-CNR), Area della Ricerca di Roma 1, Via Salaria Km 29,300, 00016, Monterotondo Scalo (RM), Italy., Catone D; Istituto di Struttura della Materia (ISM-CNR), Area della Ricerca di Roma 2, Via del Fosso del Cavaliere 10, 00133, Roma, Italy., Chiarinelli J; Istituto di Struttura della Materia (ISM-CNR), Area della Ricerca di Roma 1, Via Salaria Km 29,300, 00016, Monterotondo Scalo (RM), Italy., Borocci S; Dipartimento per l'Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, Viterbo, Italy., Avaldi L; Istituto di Struttura della Materia (ISM-CNR), Area della Ricerca di Roma 1, Via Salaria Km 29,300, 00016, Monterotondo Scalo (RM), Italy., Bolognesi P; Istituto di Struttura della Materia (ISM-CNR), Area della Ricerca di Roma 1, Via Salaria Km 29,300, 00016, Monterotondo Scalo (RM), Italy.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2021 Dec 03; Vol. 22 (23), pp. 2387-2391. Date of Electronic Publication: 2021 Oct 12.
DOI: 10.1002/cphc.202100629
Abstrakt: 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 2 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-isomers is a source for only NO at low energies (<12.76 eV). This is a key point for biomedical application of the nitroimidazoles, because NO is the vasodilator that favors the reoxigenation of hypoxic tumor tissues.
(© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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