DFT Study of 1H-tetrazolyl derivatives of tetrahedrane

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