Density functional theory calculations for [C2H4N2O6]((n)) (n=0,+1,-1)


Turker L., Erkoc S.

JOURNAL OF HAZARDOUS MATERIALS, cilt.136, ss.164-169, 2006 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 136 Konu: 2
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.jhazmat.2005.12.016
  • Dergi Adı: JOURNAL OF HAZARDOUS MATERIALS
  • Sayfa Sayıları: ss.164-169

Özet

The structural and electronic properties of neutral and mono ionic structures of isolated ethylene glycol dinitrate (EGDN) [C2H4N2O6]((n)) (n = 0, +1, -1) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure and some thermo dynamical values of the structures considered have been obtained in their ground states. The calculations reveal that as the charge develops the bond lengths and angles change. In the anionic case charge accumulation causes NO2 elimination as a result of esteric O-N bond cleavage. (c) 2005 Elsevier B.V. All rights reserved.