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JOURNAL OF HAZARDOUS MATERIALS, vol.162, no.1, pp.193-203, 2009 (SCI-Expanded)
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. (C) 2008 Elsevier B.V. All rights reserved.