Quantum-Chemical Simulation of Some Triimidazolobenzenes and Triimidazolo-1,3,5-Triazines

The huge demand for high-energy-density materials in many application fields determines the importance of developing new such materials and researching their properties. The paper deals with the properties of several promising high-energy tetracyclic compounds annelated with imidazole nitro derivatives and their study by quantum-chemical methods using the Gaussian 09 and NWChem software packages. We compute the enthalpy of formation using the atomization method and the method of reactions and analyze how the enthalpy of formation depends on the structural parameters of the compounds. Also, we compute the optimized structures and IR absorption spectra. Furthermore, we compare the Gaussian 09 and NWChem quantum-chemical programs regarding efficiency, parallelization, and computational requirements.