NTO-Picryl Constitutional Isomers-A DFT Study

TÜRKER B. L. , Bayar C. C.

JOURNAL OF ENERGETIC MATERIALS, vol.30, no.1, pp.72-96, 2012 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 1
  • Publication Date: 2012
  • Doi Number: 10.1080/07370652.2010.543005
  • Title of Journal : JOURNAL OF ENERGETIC MATERIALS
  • Page Numbers: pp.72-96

Abstract

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.