Density functional theory study of the structural and energetically properties of 1H-tetrazolyl cubane as high energy density material

The objective of this research is to design novel nitrogen-rich derivative of the cubane nucleus for use as energetic material. In present study, 1H-tetrazolyl cubane was designed and optimized to obtain molecular geometry and electronic structure at density functional theory (DFT, B3LYP) at the levels of 6-311G(d), 6-311G(d,p), 6-311G(2d,2p). Some important properties such as bond dissociation enthalpy, density, frontier orbital energy, thermodynamic parameters, natural bond orbital population, and heat of formation and detonation parameters were then calculated. Also, IR and NMR spectra of the structure were simulated. It observed that the tetrazolyl group can improve the detonation properties of cubane. The simulation results revealed that this compound exhibit excellent performance; and that is viable candidate of high energy density materials (HEDMs). Keywords: 1H-tetrazolyl