Quantum chemical studies on EGDN and its monovalent ions


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.717, ss.9-14, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 717
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.theochem.2004.09.033
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.9-14

Özet

An explosive material, ethylene glycol dinitrate (EGDN) and its mono ionic forms have been subjected to semiempirical AM1 (UHF) and ab initio 6-31G (UHF) type quantum chemical analyses. The AM1 treatment reveals that the neutral and anionic forms are exothermic whereas the cation is endothermic. All of the systems are found to be stable (by AM1 and 6-31G methods) but the calculations indicate that plus and minus charge developments in AM1 treatment and minus charge development in 6-31G treatment cause drastic geometrical changes in the molecular structures resulting in bond elongation, possibly bond cleavage in esteric N-O bond. (c) 2005 Elsevier B.V. All rights reserved.