A DFT study on nitrotriazines

Turker L., Atalar T., Gumus S. , Camur Y.

JOURNAL OF HAZARDOUS MATERIALS, vol.167, pp.440-448, 2009 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 167
  • Publication Date: 2009
  • Doi Number: 10.1016/j.jhazmat.2008.12.134
  • Page Numbers: pp.440-448


In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been systematically studied using density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p) and cc-pVDZ basis sets. Moreover, thermal stabilities have been evaluated from the homolytic bond dissociation energies (BDEs). Detailed molecular orbital (MC) investigation has been performed on these potential HEDMs. According to the results of the calculations, mono-, di- and tri-nitro-substituted derivatives of symmetric 1,3,5-triazine have been found to be more stable than their 1,2,3 and 1,2,4 counterparts. (C) 2009 Elsevier B.V. All rights reserved.