Journal of Hazardous Materials 2006-08-21

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

Lemi Türker, Sakir Erkoç

Index: J. Hazard. Mater. 136(2) , 164-9, (2006)

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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.