A combined theoretical and experimental study of photo-induced intramolecular hydrogen transfer of 2,4,6-trinitrotoluene

Аннотация

Photo-induced decay may serve as a way to decompose energetic materials under some special conditions, and understanding the related mechanism is crucial to guide the determination of storage, transport and use conditions. In this work, we confirm the photo-induced intramolecular hydrogen transfer (HT) of 2,4,6-trinitrotoluene (TNT) by matrix-isolation infrared spectroscopy method; meanwhile, no backing of the H transferred isomer to the original TNT molecule is found when annealed and it exhibits an irreversible HT.