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. پرونده مقاله

Tetrahedrane is most strained and the smallest cage compound. It attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. However, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. Modeling of molecules for determination of structuralproperties of them prior to synthesizing molecule in the laboratory is an important method. Thecomputational chemistry is more completely in understanding a problem. In present study, the densityfunctional theory (DFT-B3LYP) method with 6-31G (d) basis set was used for optimizing andstudying the electronic structural and detonation properties of tetrahedrane derivatives at 298.15 Ktemperature and 1 atmosphere pressure. The results show the tetrahedrane system with more electronwithdrawing groups will be deviated from standard and stable state. And also, the NHNH2, -NHNO2, -NO2 and -ONO2 groups give the detonation property to the tetrahedrane system. پرونده مقاله