Quantum chemical treatment of cyanogen azide and its univalent and divalent ionic forms

Turker L., Atalar T.

JOURNAL OF HAZARDOUS MATERIALS, cilt.153, sa.3, ss.966-974, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 153 Sayı: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.jhazmat.2007.09.048
  • Dergi Adı: JOURNAL OF HAZARDOUS MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.966-974
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

An explosive material, cyanogen azide (CN4) and its univalent and divalent anionic and cationic forms have been studied quantum chemically by using different theoretical approaches. In this study, the structures considered have been screened for their relative stabilities. Also, they have been investigated whether the charged forms play a role in the usual explosion process or any electrical charging during storage cause explosion. Various quantum chemical properties are obtained and discussed. It has been found that the univalent cation and anion and divalent cation formations do not cause much change in the molecular structure as compared to the neutral cyanogen azide molecule, whereas the divalent anionic form exhibits drastic changes in the geometry, resulting in bond cleavage to eliminate nitrogen molecule. (C) 2007 Elsevier B.V. All rights reserved.