Epoxides of DADNE Isomers - A DFT Study
Journal Title: Earthline Journal of Chemical Sciences - Year 2019, Vol 2, Issue 1
Abstract
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.
Authors and Affiliations
Lemi Türker
Keywords
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