DFT Study of 1H-tetrazolyl derivatives of tetrahedrane

Document Type: Research Paper

Authors

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Abstract

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.

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