1 research outputs found
Insights into 2- and 4(5)-Nitroimidazole Decomposition into Relevant Ions and Molecules Induced by VUV Ionization
Nitromidazoles
are relevant compounds of multidisciplinary interest,
and knowledge of their physical–chemical parameters as well
as their decomposition under photon irradiation is needed. Here we
report an experimental and theoretical study of the mechanisms of
VUV photofragmentation of 2- and 4(5)-nitromidazoles, compounds used
as radiosensitizers in conjunction with radiotherapy as well as high-energy
density materials. Photoelectron–photoion coincidence experiments,
measurements of the appearance energies of the most important ionic
fragments, density functional theory, and single-point coupled cluster
calculations have been used to provide an overall insight into the
energetics and structure of the different ionic/neutral products of
the fragmentation processes. The results show that these compounds
can be an efficient source of relevant CO, HCN, NO, and NO<sub>2</sub> molecules and produce ions of particular astrophysical interest,
like the isomers of azirinyl cation (<i>m</i>/<i>z</i> 40), predicted to exist in the interstellar medium, and protonated
hydrogen cyanide (<i>m</i>/<i>z</i> 28)