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.
Highlights
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))
The results indicate that only the beryllium composites are structurally intact while the others undergo decomposition due to reductive cleavage by the metals
The initial geometry optimizations of all the structures leading to energy minima have been achieved by using MM2 method followed by semi-empirical PM3 self consistent fields molecular orbital (SCF MO) method [4,5] at the restricted level [6,7]
Summary
Kalinin et al, managed to synthesize various N-nitrohydrazines and their salts starting from the silylhydrazines and nitrating with nitrogen pentoxide [1]. Picard and Boivin reported the nitration of N,N'-disubstituted hydrazines [2]. The nitration of N,N'-disubstituted hydrazines by means of nitric acid/acetic anhydride was found to yield in most of the cases the azo derivatives. Ball interested on the nitrohydrazines as potential high energy materials and performed a series of calculations to determine the optimized structures, vibrational frequencies, and fundamental thermodynamic properties of nitrohydrazine and dinitrohydrazine employing G2, G3 methods, and two complete basis set [3]. The results of enthalpies of formation calculations suggest that nitrohydrazines are high energy materials, with decomposition energies per gram exceeding ammonium nitrate and TNT but less than RDX or HMX
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