DFT Study of 1H-tetrazolyl derivatives of tetrahedrane

Tetrazole-containing compounds have been the subject of much recent research because of their potential as high energy density materials (HEDMs). In this work, theoretical studies on the 1Htetrazolyl derivatives of tetrahedrane were done at the density functional theory (DFT) method with the 6-31G(d) basis set without any symmetrical restrictions in order to find the structural and energetically properties. Geometric and electronic structures, natural bond orbitals (NBOs) population, aromaticity of tetrazole rings, thermodynamic properties and detonation performances of these molecules have been studied using mentioned level of theory. Nucleus independent chemical shift (NICS) calculations show the tetrazole rings on the tetrahedrane system are aromatic. The heat of formation (HOF) values of all structures has been calculated by a proper isodesmic reaction. The HOFs are found to be correlative with the number of tetrazole groups. According to the results of the calculations, only tri-substituted derivative of tetrahedrane can be a viable candidate of high energy materials.