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Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic
Yan Huang1, Qian Zhang1, Le-Wu Zhan1
1School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Journal of Molecular Modeling
|October 9, 2020
Summary
Novel energetic materials derived from oxadiazole molecules were designed and studied. These compounds show high performance, stability, and potential for synthesis and application as insensitive energetic materials.
Area of Science:
- Materials Science
- Computational Chemistry
- Chemical Engineering
Background:
- Energetic materials are crucial for various applications.
- Developing high-performance, insensitive energetic materials remains a significant challenge.
- Oxadiazole derivatives offer a promising scaffold for novel energetic compounds.
Purpose of the Study:
- To design and theoretically investigate novel high-performance insensitive energetic materials based on substituted oxadiazole molecules.
- To predict the properties, including heats of formation and detonation parameters, of these designed compounds.
- To evaluate their potential for synthesis and application.
Main Methods:
- Theoretical design and investigation of energetic compounds derived from substituted oxadiazole molecules.
- Utilizing the Natural Intermolecular Interactions (NIC) method and Quantum Theory of Atoms in Molecules (QTAIM) to predict π-π stacking crystal structures.
- Employing Density Functional Theory (DFT) at the B3PW91/6-31G++(d,p) level for calculations.
- Predicting heats of formation (HOFs) using the Born-Haber cycle and detonation parameters via Kamlet-Jacobs equations.
Main Results:
- Designed compounds exhibit ideal oxygen balance (OB%: -19.50~15.68).
- All compounds show positive solid-phase heats of formation (424.0~957.4 kJ/mol).
- Calculated crystal densities range from 1.707 to 1.901 g/cm³.
- Predicted detonation performances are comparable to traditional energetic materials.
- The designed molecules demonstrate enhanced stability and insensitivity.
Conclusions:
- The designed substituted oxadiazole derivatives represent promising candidates for novel high-performance insensitive energetic materials.
- These compounds possess favorable properties, including positive heats of formation, ideal oxygen balance, and high crystal density.
- The theoretical investigation suggests significant potential for the synthesis and application of these materials.
