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Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms
Date
2009-02-15
Author
Türker, Burhan Lemi
Atalar, Taner
Metadata
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An energetic material, nitratoethylnitramine (NENA), its tautomers and also its charged forms are considered quantum chemically, using various basis sets at the levels of ab initio and density functional theories (DFT). NENA has been found to be sensitive to negative charge development, resulting in rupture of O-NO(2) bond. Also conformational and molecular dynamics (MD) studies have been performed on NENA. Various geometrical parameters, energies and infrared spectra have been obtained and discussed. Also, calculations indicate that s-cis conformation of NENA is slightly more stable than the s-trans and the tautomers of it have very comparable total energy values to NENA. On the other hand, on the basis of homolytic bond dissociation energies (BDE) for O-NO(2) bond in the structures, it is clear that the presence of the tautomers in the bulk of NENA somewhat should decrease its sensitivity.
Subject Keywords
Nitratoethylnitramine
,
Tautomer
,
Density functional theory
,
Ab initio
URI
https://hdl.handle.net/11511/57943
Journal
JOURNAL OF HAZARDOUS MATERIALS
DOI
https://doi.org/10.1016/j.jhazmat.2008.05.023
Collections
Department of Chemistry, Article
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B. L. Türker and T. Atalar, “Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms,”
JOURNAL OF HAZARDOUS MATERIALS
, pp. 193–203, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57943.