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, Çek Cumhuriyeti, 21 - 23 Nisan 2010, ss.758-764 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Basıldığı Şehir: Pardubice
  • Basıldığı Ülke: Çek Cumhuriyeti
  • Sayfa Sayıları: ss.758-764
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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.