Dinitrohydrazines and Interaction of Them with Some Group-II Metals - DFT Treatment

Abstract

Dinitrohydrazines and interaction of them with some group-II metals have been considered within the restrictions of density functional theory and the basis set applied (B3LYP/6-311++G(d,p)). Dinitrohydrazine has two isomers as geminal and vicinal. The calculations reveal that both of them are structurally stable. The vicinal form electronically is more stable and thermo chemically more favorable than the other isomer. The beryllium magnesium and calcium (1:1) composites of them are considered. The results indicate that only the beryllium composites (geminal and vicinal) are structurally intact while the others undergo decomposition due to reductive cleavage by the metals. The decompositions occurred exhibit variations from one composite to the other.