Epoxides of DADNE Isomers - A DFT Study

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.

Structurally Modified HMX-A DFT Study

“…Patlayıcı hassasiyetinin azaltılması ile ilgili literatürde birçok çalışma bulunmaktadır [10][11][12][13][14][15]. Bu kapsamda gerçekleştirilen yöntemlerden ilki katkı maddelerinin ve patlayıcı kaplamalarının kullanılmasıdır.…”