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This study focuses on the search and analysis of new high-energy density materials. Physicochemical properties of 5/6/5 tricyclic 1,2,3,4- and 1,2,4,5-tetrazines annelated with nitroazoles have been studied. Their enthalpy of formation in the gaseous phase was established through high-performance quantum-chemical calculations using the Gaussian 09 software package. A variety of calculation methods: M062X/6-311+G(2d,p), \(\omega \) B97XD/aug-cc-pVTZ, G4MP2, G4, CBS-4M, CBS-QB3, CBS-APNO, have been used in the study. The study analyzed calculation results obtained using the methods of atomization reaction and the reaction of formation of the studied compounds from simple substances. A comparison of the accuracy and computational cost of different methods and approaches for calculating the enthalpy of formation was made. In addition, the vibrational IR spectra of these compounds have been computed to determine the correspondence of the most characteristic absorption frequencies to the key fragments and functional groups of these structures.

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Quantum-Chemical Calculations of the Enthalpy of Formation of Isomeric 5/6/5 Tricyclic Tetrazolotetrazine Derivatives Annelated with Nitroazoles

  • 会议论文

  • 发表日期：

    2025年

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  • Vadim Volokhov,
  • Vladimir Parakhin,
  • Elena Amosova,
  • David Lempert,
  • Vladimir Voevodin

摘要

This study focuses on the search and analysis of new high-energy density materials. Physicochemical properties of 5/6/5 tricyclic 1,2,3,4- and 1,2,4,5-tetrazines annelated with nitroazoles have been studied. Their enthalpy of formation in the gaseous phase was established through high-performance quantum-chemical calculations using the Gaussian 09 software package. A variety of calculation methods: M062X/6-311+G(2d,p), \(\omega \) B97XD/aug-cc-pVTZ, G4MP2, G4, CBS-4M, CBS-QB3, CBS-APNO, have been used in the study. The study analyzed calculation results obtained using the methods of atomization reaction and the reaction of formation of the studied compounds from simple substances. A comparison of the accuracy and computational cost of different methods and approaches for calculating the enthalpy of formation was made. In addition, the vibrational IR spectra of these compounds have been computed to determine the correspondence of the most characteristic absorption frequencies to the key fragments and functional groups of these structures.