Publication Date:
2013-05-07
Description:
1,1-Diamino-2,2-dinitroethylene (FOX-7) has received increasing attention since it was industrialized in the late 1990s. It has lower sensitivity and comparable performance to RDX. This paper presents ballistic properties of FOX-7, its mono and dinitro derivatives and their epoxide derivatives computationally. The structures were optimized at the B3LYP/6-31G(d, p) level and the bond lengths were calculated. The calculated data for FOX-7 are compatible with the literature one. We have investigated the bond dissociation energies of the molecules. Mulliken electro negativities ( χ M ) and chemical hardness ( η ) were reviewed using Frontier Molecular Orbitals at HF/6-31G(d, p)//B3LYP/6-31G(d, p) theoretical level. The detonation performance analyses were done using empirical Kamlet-Jacobs equations. Additionally, power index values were calculated. All the compounds considered in the present article are powerful candidates for high energy materials.
Print ISSN:
0044-2313
Electronic ISSN:
1521-3749
Topics:
Chemistry and Pharmacology
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