Scholarlink

High-energy density materials are essential in a wide range of applications, making the design and investigation of new such molecular systems a topic of global scientific interest. This study presents a quantum-chemical investigation of high-energy derivatives of tetracyclic compounds based on tris(1,2,4-triazolo)-1,3,5-triazines. The main goal is to evaluate their energetic properties – primarily the enthalpy of formation – using a range of computational approaches, including density functional theory (DFT) at the B3LYP/6-311+G(2d,p) and B3LYP/cc-pVTZ levels, as well as the composite G4MP2 method and its implementation in the NWChem software package. Enthalpies of formation were determined using both atomization and isodesmic reaction schemes. The influence of molecular structure and functional groups on the enthalpy of formation was analyzed, and IR spectra were calculated to identify characteristic vibrational modes of key substituents. All computations were performed using the “Lomonosov-2” supercomputer and specialized quantum-chemical software. The application of isodesmic reactions allowed for a substantial reduction in computation while maintaining a high level of accuracy. These results deepen the understanding of structure-property relationships in high-energy polycyclic compounds and offer valuable insights for the rational design of novel energetic materials.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Quantum-Chemical Study of High-Energy Derivatives of Tris(1,2,4-Triazolo)-1,3,5-Triazines

  • 会议论文

  • 发表日期：

    2026年

查看全文
  • Vadim Volokhov,
  • Vladimir Parakhin,
  • Elena Amosova,
  • David Lempert,
  • Vladimir Voevodin

摘要

High-energy density materials are essential in a wide range of applications, making the design and investigation of new such molecular systems a topic of global scientific interest. This study presents a quantum-chemical investigation of high-energy derivatives of tetracyclic compounds based on tris(1,2,4-triazolo)-1,3,5-triazines. The main goal is to evaluate their energetic properties – primarily the enthalpy of formation – using a range of computational approaches, including density functional theory (DFT) at the B3LYP/6-311+G(2d,p) and B3LYP/cc-pVTZ levels, as well as the composite G4MP2 method and its implementation in the NWChem software package. Enthalpies of formation were determined using both atomization and isodesmic reaction schemes. The influence of molecular structure and functional groups on the enthalpy of formation was analyzed, and IR spectra were calculated to identify characteristic vibrational modes of key substituents. All computations were performed using the “Lomonosov-2” supercomputer and specialized quantum-chemical software. The application of isodesmic reactions allowed for a substantial reduction in computation while maintaining a high level of accuracy. These results deepen the understanding of structure-property relationships in high-energy polycyclic compounds and offer valuable insights for the rational design of novel energetic materials.