A New View of Relationships of the N-N Bond Dissociation Energies of Cyclic Nitramines. Part III. Relationship with Detonation Velocity

Zeman S., Atalar T.

JOURNAL OF ENERGETIC MATERIALS, cilt.27, sa.3, ss.217-229, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 27 Sayı: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1080/07370650802640374
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.217-229
  • Anahtar Kelimeler: bond dissociation energy, cyclic nitramines, detonation velocity, IMPACT SENSITIVITIES, EXPLOSIVES, REACTIVITY
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

The values of bond dissociation energies, BDE, of the weakest N-N bonds and total energies, Etotal, of molecules have been calculated for 14 cyclic nitramines by means of the UB3LYP/6-31G* and UB3LYP/6-31+G* // PM3 methods. Ambiguous relationships were found between the logarithms of detonation velocities and BDE/Etotal ratios of these nitramines. The reason of this found ambiguity mainly lies in a real conformation of the respective molecules and intermolecular force effects in real molecular crystals, which are included in neither of the two calculation methods. However, partial relationships of this type can be used for evaluation of effectiveness of the method of designing molecular structures of energetic cyclic nitramines for obtaining products with the maximum possible performance.