Coulomb Explosion Dynamics of Multiply Charged -Nitrotoluene Cations.

This work explores Coulomb explosion (CE) dissociation pathways in multiply charged cations of -nitrotoluene (PNT), a model compound for nitroaromatic energetic molecules. Experiments using strong-field ionization and mass spectrometry indicate that metastable cations PNT and PNT undergo CE to produce NO and NO. The experimentally measured kinetic energy release from CE upon formation of NO and NO agrees qualitatively with the kinetic energy release predicted by computations of the reaction pathways in PNT and PNT using density functional theory (DFT). Both DFT computations and mass spectrometry identified additional products from CE of highly charged PNT cations with > 3. The dynamical timescales required for direct CE of PNT and PNT to produce NO were estimated to be 200 and 90 fs, respectively, using ultrafast disruptive probing measurements.