Scholarlink

Context <p>This study starts from several aspects, including ionic structure and geometric parameters (bond parameters, weak&#xa0;interactions), electronic properties (surface electrostatic potential, frontier molecular orbitals, and energy gaps), solid-phase heat of formation, and detonation performance. The anions (2H-1,2,3-triazole-4,5-dikyl) bis(1,2,4-oxadiazole-3,5-dikyl)bis(dinitro methane) were combined with ammonium ions, hydroxyl ammonium ions, hydrazide ions, guanidine ions, triaminoguanidine ions, aminoguanidine ions, 1,2-diamidinoethane ions, 5-aminotetrazole ions, and 1,3-bis(1H-tetrazole-5-yl)propane ions to form ionic salts. The aim is to clarify the internal relationship between molecular structure&#xa0;and performance from a theoretical perspective and attempt to select the energetic material with the optimal performance. The following conclusions are drawn:<b>&#xa0;B7</b> has the highest heat of formation (1302.12 kJ/mol). <b>B6</b> demonstrates optimal values in the three critical performance parameters of detonation velocity, pressure, and heat, indicating its excellent detonation performance and highlighting the potential of aminoguanidinium ionic salts.</p> Method <p>All calculations in this paper are based on density functional theory and were performed using the Gaussian16 software. Initially, the structures of <b>B1</b> to <b>B9</b> were optimized at the B3LYP-D3/6-311G** level.&#xa0;Subsequently, single-point energy calculations were conducted at the def2-TZVPP level to determine the formation enthalpy, detonation velocity, and detonation pressure of the compounds. The Multiwfn and VMD programs were used to plot the energy gap diagrams, isosurface maps, scatter plots, and surface electrostatic potential maps for <b>B1</b> to <b>B9</b>.</p>

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 on the combination of (2H-1,2,3-triazole-4,5-diyl)bis(1,2,4-oxadiazole-3,5-diyl)bis(dinitromethane) anion with various cations

  • 期刊论文

  • 发表日期：

    2025年11月20日

查看全文
  • Yang Zhu,
  • Peng Zhang,
  • YuQin Chu,
  • Wen Jiang,
  • Peng Ma,
  • CongMing Ma

摘要

Context

This study starts from several aspects, including ionic structure and geometric parameters (bond parameters, weak interactions), electronic properties (surface electrostatic potential, frontier molecular orbitals, and energy gaps), solid-phase heat of formation, and detonation performance. The anions (2H-1,2,3-triazole-4,5-dikyl) bis(1,2,4-oxadiazole-3,5-dikyl)bis(dinitro methane) were combined with ammonium ions, hydroxyl ammonium ions, hydrazide ions, guanidine ions, triaminoguanidine ions, aminoguanidine ions, 1,2-diamidinoethane ions, 5-aminotetrazole ions, and 1,3-bis(1H-tetrazole-5-yl)propane ions to form ionic salts. The aim is to clarify the internal relationship between molecular structure and performance from a theoretical perspective and attempt to select the energetic material with the optimal performance. The following conclusions are drawn: B7 has the highest heat of formation (1302.12 kJ/mol). B6 demonstrates optimal values in the three critical performance parameters of detonation velocity, pressure, and heat, indicating its excellent detonation performance and highlighting the potential of aminoguanidinium ionic salts.

Method

All calculations in this paper are based on density functional theory and were performed using the Gaussian16 software. Initially, the structures of B1 to B9 were optimized at the B3LYP-D3/6-311G** level. Subsequently, single-point energy calculations were conducted at the def2-TZVPP level to determine the formation enthalpy, detonation velocity, and detonation pressure of the compounds. The Multiwfn and VMD programs were used to plot the energy gap diagrams, isosurface maps, scatter plots, and surface electrostatic potential maps for B1 to B9.