Open AccessCommunication: “Position” does matter: The photofragmentation of the nitroimidazole isomers
Author(s) -
P. Bolognesi,
A. Casavola,
Antonella Cartoni,
Robert Richter,
Pal Markus,
Stefano Borocci,
Jacopo Chiarinelli,
Sanja Tošić,
Hanan Sa’adeh,
Maša Masič,
Bratislav P. Marinković,
Kevin C. Prince,
L. Avaldi
Publication year - 2016
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4967770
Subject(s) - nitroimidazole , fragmentation (computing) , chemistry , decomposition , mass spectrometry , density functional theory , spectroscopy , x ray photoelectron spectroscopy , radiation , photochemistry , computational chemistry , physics , optics , nuclear magnetic resonance , organic chemistry , biology , ecology , chromatography , quantum mechanics
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
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