NTO-Picryl Constitutional Isomers-A DFT Study

TÜRKER B. L., Bayar C. C.

JOURNAL OF ENERGETIC MATERIALS, cilt.30, sa.1, ss.72-96, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 1
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1080/07370652.2010.543005
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.72-96
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

The quantum chemical properties and the detonation performance of some new explosives, 5-nitro-4-picryl-2,4-dihydro-3H-1,2,4-triazol-3-one (class A) and 5-nitro-2picryl-2,4-dihydro-3H-1,2,4-triazol-3-one (class B), and their constitutional isomers have been investigated theoretically using the density functional theory (DFT) 6-31G(d,p) method.