Communication: "Position" does matter: The photofragmentation of the nitroimidazole isomers.
J Chem Phys
; 145(19): 191102, 2016 Nov 21.
Article
in En
| MEDLINE
| ID: mdl-27875881
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.
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Collection:
01-internacional
Database:
MEDLINE
Main subject:
Photochemical Processes
/
Nitroimidazoles
Language:
En
Journal:
J Chem Phys
Year:
2016
Document type:
Article
Affiliation country:
Italy