Directional Interactions of alpha-Particles with FOX-7. A DFT Study

TÜRKER B. L.

PROPELLANTS EXPLOSIVES PYROTECHNICS, cilt.40, sa.2, ss.180-184, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 40 Sayı: 2
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1002/prep.201400178
  • Dergi Adı: PROPELLANTS EXPLOSIVES PYROTECHNICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.180-184
  • Anahtar Kelimeler: Fox-7, Diamino-dinitroethene, -Particle, Explosives, Density functional calculations (DFT), SEMIEMPIRICAL METHODS, OPTIMIZATION, PARAMETERS, EXCHANGE
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

FOX-7 is exposed to the effects of -particles from selected directions of approach. Various energies and properties of these composite FOX-7 systems (FOX-7+-particle) are obtained. The effect of -particles on FOX-7 is drastic. The CC double bond turns into a single bond and one of the CNO2 bonds highly elongates. The approach from the side of amino groups results more stable composite system compared to the approach from the side of nitro groups.