A DFT study on nitrotriazines

TÜRKER B. L., Atalar T., Gumus S., Camur Y.

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

  • Publication Type: Article / Article
  • Volume: 167
  • Publication Date: 2009
  • Doi Number: 10.1016/j.jhazmat.2008.12.134
  • Journal Name: JOURNAL OF HAZARDOUS MATERIALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.440-448
  • Keywords: Nitrotriazines, DFT calculations, Energetic materials, Detonation parameters, DENSITY-FUNCTIONAL CALCULATIONS, BOND-DISSOCIATION ENERGIES, AB-INITIO, DETONATION PROPERTIES, THERMODYNAMIC PROPERTIES, PYROLYSIS MECHANISMS, AROMATICITY, NITRAMINES, EXCHANGE, HEATS
  • Middle East Technical University Affiliated: Yes

Abstract

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.