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

Turker L., Turhan H., İNCE H. N.

13th Seminar on New Trends in Research of Energetic Materials, Pardubice, Czech Republic, 21 - 23 April 2010, pp.758-764 identifier

  • Publication Type: Conference Paper / Full Text
  • City: Pardubice
  • Country: Czech Republic
  • Page Numbers: pp.758-764
  • Middle East Technical University Affiliated: Yes


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 carbon. The other structures are constitutional isomers of I. By using DFT [B3LYP/6-31 G(d)] approach various MO and ballistics properties of these structures have been calculated and compared with values of HNS and HNAB which are related to 1.