An ab initio study on ethylenedinitramine and its monovalent ions


Turker L.

JOURNAL OF HAZARDOUS MATERIALS, cilt.118, ss.67-73, 2005 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 118
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.jhazmat.2004.11.005
  • Dergi Adı: JOURNAL OF HAZARDOUS MATERIALS
  • Sayfa Sayıları: ss.67-73

Özet

An explosive material, ethylenedinitramine (EDNA), its mono and di aci forms, as well as its monovalent cation and anion forms have been considered for 6-31G (UHF) type ab initio quantum chemical treatment in order to investigate the stability of EDNA in the neutral form and when charges develop on it exposed to electrical fields during the storage, handling or explosion process. The calculations indicate stable species. The aci forms are less stable than EDNA itself and the anion form is more stable than the neutral and cation forms. Although, the charge development is accompanied by some elongation or contraction of bonds and deviation of bond angles also as compared to the neutral state, no bond rapture occurs. (C) 2004 Elsevier B.V. All rights reserved.