A DFT study on nitrotriazines

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

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 167
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.jhazmat.2008.12.134
  • Dergi Adı: JOURNAL OF HAZARDOUS MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.440-448
  • Anahtar Kelimeler: 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
  • Van Yüzüncü Yıl Üniversitesi Adresli: Hayır

Özet

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.