Epoxides of DADNE Isomers - A DFT Study

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: DADNE, FOX-7, epoxide, explosives, diaminodinitroethylene, density functional theory


Diaminodinitroethylene (DADNE) has three constitutional isomers; cis, trans and geminal. In the present study, epoxides of these isomers are considered within the restrictions of density functional theory at the level of UB3LYP/6-31G(d,p). Certain geometrical and quantum chemical properties of them are computed. The homolytic dissociation energy for C-NO2 bond in each case has been calculated at the level of UB3LYP/6-311++G(d,p). Based on the calculations performed, certain predictions are made for the impact sensitivities and specific impulse values of these epoxide derivatives of DADNE isomers.

How to Cite
Türker, L. (2019). Epoxides of DADNE Isomers - A DFT Study. Earthline Journal of Chemical Sciences, 2(1), 121-139. https://doi.org/10.34198/ejcs.2119.121139