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Keywords
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1,4-Bis(1H-tetrazolyl)cubane, Electrophilicity index, Bond dissociation energy, Heat of formation, Detonation properties.
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Abstract
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Quantum chemical studies on the 1,4-bis(1H-tetrazolyl)cubane were performed at the Hartree-Fock (HF) method with the 6-31G(d), 6-31G(d,p), 6-311G(d,p), 6-31+G(d,p) and 6-31G(2d,2p) basis sets without any symmetrical restrictions in order to find the structural and energetically properties. The structure of molecule was optimized, and thermodynamic analyses were also performed using the single point energy calculation and frequency analyses. 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, UV-Vis and NMR spectra of the structure were simulated. Bond dissociation energy (BDE) was obtained through designed homolytic cleavage path. Heat of formation (HOF) was predicted through designed isodesmic reaction. The simulation results revealed that this compound exhibit excellent performance; and that is viable candidate of high energy density materials (HEDMs) but it can't be an explosive.
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