Computational studies on novel energetic materials: (E)-2,4,6-Trinitro-N-(2,4,6-trinitrobenzylidene) benzenamine and its isomers

摘要

Some novel energetic isomeric materials have been designed substituting three nitro groups on each aromatic ring at different positions of N-benzylidenebenzamine. Structure-1 differs from HNS by having an aza-substitution (centric perturbation) at the olefin car-bon. The other structures are constitutional isomers of 1. By using DFT [ B3LYPI6-31 G(d)] approach various MO and ballistics properties of these structures have been calcu-lated and compared with values of HNS and HNAB which are related to 1.