Quantum-Chemical Study of Some Trispyrazolobenzenes and Trispyrazolo-1,3,5-triazines
DOI:
https://doi.org/10.14529/jsfi240304Keywords:
quantum-chemical calculations, high-energy density materials, tris(azolo)benzenes, tris(azolo)azines, enthalpy of formation, high-performance computingAbstract
Development of new high-energy density materials and study of their properties is an important task, since such materials are in high demand in various application areas. This paper continues the study of polynitrogen fused tetracyclic systems which include three azole rings annelated with a benzene of azine ring. Such polycyclic structures attract special attention of scientists. This paper is dedicated to the study of properties of a number of promising high-energy tetracyclic compounds annelated with pyrazole nitro derivatives. For this study, we used quantum-chemical methods (the hybrid density functional B3LYP and the composite G4MP2 and G4 methods) within the Gaussian 09 and NWChem software packages at Lomonosov Moscow State University Supercomputer Complex. We used the atomization method and method of reactions to calculate the enthalpy of formation. We analyzed the dependence of the enthalpy of formation on the structural parameters of the compounds and calculated the optimized structures and IR absorption spectra. We also compare the Gaussian 09 and NWChem quantum chemical programs in terms of efficiency, parallelization and computational requirements. In the cases where the G4-level accuracy of the results is not required, the use of NWChem can significantly save computation time.
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