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

Date

2006-08-21

Author

Turker, Lemi
Erkoç, Şakir

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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.

Subject Keywords

Environmental Engineering, Waste Management and Disposal, Pollution, Health, Toxicology and Mutagenesis, Environmental Chemistry

URI

https://hdl.handle.net/11511/51298

Journal

JOURNAL OF HAZARDOUS MATERIALS

DOI

https://doi.org/10.1016/j.jhazmat.2005.12.016

Collections

Department of Physics, Article

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Citation Formats

L. Turker and Ş. Erkoç, “Density functional theory calculations for [C2H4N2O6]((n)) (n=0,+1,-1),” JOURNAL OF HAZARDOUS MATERIALS, pp. 164–169, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51298.