title: Communication: "Position" does matter: The photofragmentation of the nitroimidazole isomers.
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.
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma1, Monterotondo, Italy.
authors.forename: P
authors.initials: P
authors.lastname: Bolognesi
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma1, Monterotondo, Italy.
authors.forename: A R
authors.initials: AR
authors.lastname: Casavola
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma1, Monterotondo, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Cartoni
authors.affiliation: Elettra-Sincrotrone Trieste, Basovizza, Italy.
authors.forename: R
authors.initials: R
authors.lastname: Richter
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma1, Monterotondo, Italy.
authors.forename: P
authors.initials: P
authors.lastname: Markus
authors.affiliation: Dipartimento per l'Innovazione nei Sistemi Biologici, Agroalimentari e Forestali (DIBAF), Università della Tuscia, Viterbo, Italy.
authors.forename: S
authors.initials: S
authors.lastname: Borocci
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma1, Monterotondo, Italy.
authors.forename: J
authors.initials: J
authors.lastname: Chiarinelli
authors.affiliation: Institute of Physics Belgrade, University of Belgrade, Belgrade, Serbia.
authors.forename: S
authors.initials: S
authors.lastname: Tošić
authors.affiliation: Department of Physics, The University of Jordan, Amman, Jordan.
authors.forename: H
authors.initials: H
authors.lastname: Sa'adeh
authors.affiliation: School of Chemistry, Cardiff University, Cardiff, United Kingdom.
authors.forename: M
authors.initials: M
authors.lastname: Masič
authors.affiliation: Institute of Physics Belgrade, University of Belgrade, Belgrade, Serbia.
authors.forename: B P
authors.initials: BP
authors.lastname: Marinković
authors.affiliation: Elettra-Sincrotrone Trieste, Basovizza, Italy.
authors.forename: K C
authors.initials: KC
authors.lastname: Prince
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma1, Monterotondo, Italy.
authors.forename: L
authors.initials: L
authors.lastname: Avaldi
mesh_terms: D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D009593:Nitroimidazoles / Q000737:chemistry*; D055668:Photochemical Processes; D011789:Quantum Theory
chemical_list: D009593:Nitroimidazoles