Abstract
Diaminodinitroethylene (DADNE) has three constitutional isomers, geminal, cis and trans. The geminal one is the well known FOX-7 explosive. It is a push-pull type molecule. In the present study, within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p), two cyclic dimeric structures of DADNE are investigated quantum chemically. Also their mono ionic forms have been investigated (unrestricted treatment). All the structures are found to be stable. Various quantum chemical and spectral data are collected computationally and discussed.
Highlights
Three structural isomers of diaminodinitroethylene are geminal, cis- and trans ones of which the geminal one has reputation as FOX-7 [1]
The nitration of 4,6-dihydroxy-2methylpyrimidine and its hydrolysis is the other method of synthesis of FOX-7 [19]
The initial structural 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 [34, 35] at the restricted level [36, 37]
Summary
Three structural isomers of diaminodinitroethylene are geminal, cis- and trans ones of which the geminal one has reputation as FOX-7 [1]. FOX-7, 1,1-diamino-2,2dinitroethylene, is known as DADNE or DADE. Its synthesis was achieved in 1998 by members of the Swedish Defense Research Agency (FOI) [2, 3]. Its explosive potential was investigated thoroughly [4,5,6,7,8,9,10,11,12,13,14,15,16,17,18]. The nitration of 4,6-dihydroxy-2methylpyrimidine and its hydrolysis is the other method of synthesis of FOX-7 [19].
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