Theoretical investigations on 4,4′,5,5′‐tetranitro‐2,2′‐1H,1′H‐2,2′‐biimidazole derivatives as potential nitrogen‐rich high energy materials

摘要: The ―NH2, ―NO2, ―NHNO2, ―C(NO2)3 and ―CF(NO2)2 substitution derivatives of 4,4′,5,5′-tetranitro-2,2′-1H,1′H-2,2′-biimidazole were studied at B3LYP/aug-cc-pVDZ level density functional theory. crystal structures obtained by molecular mechanics (MM) methods. Detonation properties evaluated using Kamlet–Jacobs equations based on the calculated heat formation. thermal stability title compounds was investigated via energy gaps (∆ELUMO − HOMO) predicted. Results show that molecules T5 (D = 10.85 km·s−1, P = 57.94 GPa) T6 (D = 9.22 km·s−1, P = 39.21 GPa) with zero or positive oxygen balance are excellent candidates for high oxidizers (HEDOs). All them appear to be potential explosives compared famous ones, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocane (HMX, D = 8.96 km·s−1, P = 35.96 GPa) hexanitrohexaazaisowurtzitane (CL-20, D = 9.38 km·s−1, P = 42.00 GPa). In addition, bond dissociation calculation indicates also most thermally stable ones among compounds. Copyright © 2014 John Wiley & Sons, Ltd.