Abstract
The B3LYP/6-311G(d,p) method was used to investigate IR and Raman spectra, heat of formation, and thermodynamic properties of a newly designed polynitro cage compound 1,3,5,7,9,11-hexo(nitramine)-2,4,6,8,10,12-hexaazatetracyclo[5,5,0,0,0]dodecane. The detonation and pressure were evaluated by using the Kamlet−Jacobs equations based on the theoretical density and condensed heat of formation. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the N9−NO2 bond is predicted to be the trigger bond during pyrolysis. There exists an essentially linear relationship between the Wiberg bond indices of N−NO2 bonds and the charges –QNO2 on the nitro groups. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with lattice parameters Z = 2, a = 10.9220 Å, b = 13.6669 Å, c = 9.4659 Å, and ρ = 2.05 g cm−3.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.