A combined experimental and theoretical approach has been used to disentangle the fundamental mechanisms of the fragmentation of the three isomers of nitroimidazole induced by vacuum ultra-violet (VUV) radiation, namely, 4-, 5-, and 2-nitroimidazole. The results of mass spectrometry as well as photoelectron-photoion coincidence spectroscopy display striking differences in the radiation-induced decomposition of the different nitroimidazole radical cations. Based on density functional theory (DFT) calculations, a model is proposed which fully explains such differences, and reveals the subtle fragmentation mechanisms leading to the release of neutral species like NO, CO, and HCN. Such species have a profound impact in biological media and may play a fundamental role in radiosensitising mechanisms during radiotherapy.

Communication: "Position" does matter: the photofragmentation of the nitroimidazole isomers / Bolognesi, P; Casavola, A. R; Cartoni, Antonella; Richter, R; Markus, P; Borocci, S; Chiarinelli, J; Tošić, S; Sa'Adeh, H; Masič, M; Marinković, B. P; Prince, K. C; Avaldi, L.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 145:19(2016). [10.1063/1.4967770]

Communication: "Position" does matter: the photofragmentation of the nitroimidazole isomers

CARTONI, Antonella;
2016

Abstract

A combined experimental and theoretical approach has been used to disentangle the fundamental mechanisms of the fragmentation of the three isomers of nitroimidazole induced by vacuum ultra-violet (VUV) radiation, namely, 4-, 5-, and 2-nitroimidazole. The results of mass spectrometry as well as photoelectron-photoion coincidence spectroscopy display striking differences in the radiation-induced decomposition of the different nitroimidazole radical cations. Based on density functional theory (DFT) calculations, a model is proposed which fully explains such differences, and reveals the subtle fragmentation mechanisms leading to the release of neutral species like NO, CO, and HCN. Such species have a profound impact in biological media and may play a fundamental role in radiosensitising mechanisms during radiotherapy.
2016
isomers; mass spectrometry; nitroimidazole derivative
01 Pubblicazione su rivista::01a Articolo in rivista
Communication: "Position" does matter: the photofragmentation of the nitroimidazole isomers / Bolognesi, P; Casavola, A. R; Cartoni, Antonella; Richter, R; Markus, P; Borocci, S; Chiarinelli, J; Tošić, S; Sa'Adeh, H; Masič, M; Marinković, B. P; Prince, K. C; Avaldi, L.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 145:19(2016). [10.1063/1.4967770]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/907358
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