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

TÜRKER B. L.

PROPELLANTS EXPLOSIVES PYROTECHNICS, vol.40, no.2, pp.180-184, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 40 Issue: 2
  • Publication Date: 2015
  • Doi Number: 10.1002/prep.201400178
  • Journal Name: PROPELLANTS EXPLOSIVES PYROTECHNICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.180-184
  • Keywords: Fox-7, Diamino-dinitroethene, -Particle, Explosives, Density functional calculations (DFT), SEMIEMPIRICAL METHODS, OPTIMIZATION, PARAMETERS, EXCHANGE
  • Middle East Technical University Affiliated: Yes

Abstract

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.