Density functional theory calculations for [C(2)H(4)N(2)O(6)]((n)) (n=0, +1, -1)

Lemi Türker; Sakir Erkoç

doi:10.1016/j.jhazmat.2005.12.016

Density functional theory calculations for [C(2)H(4)N(2)O(6)]((n)) (n=0, +1, -1)

J Hazard Mater. 2006 Aug 21;136(2):164-9. doi: 10.1016/j.jhazmat.2005.12.016. Epub 2006 Jan 24.

Authors

Lemi Türker¹, Sakir Erkoç

Affiliation

¹ Departments of Chemistry, Middle East Technical University, 06531 Ankara, Turkey. lturker@gmail.com

PMID: 16439057
DOI: 10.1016/j.jhazmat.2005.12.016

Abstract

The structural and electronic properties of neutral and mono ionic structures of isolated ethylene glycol dinitrate (EGDN) [C(2)H(4)N(2)O(6)]((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 NO(2) elimination as a result of esteric O-N bond cleavage.

MeSH terms

Ethylene Glycols / chemistry*
Explosive Agents / chemistry*
Models, Molecular
Models, Theoretical*

Substances

Ethylene Glycols
Explosive Agents
ethylene glycol dinitrate