Abstract
Through computational analysis we found that pentazine and hexazine, two hypothetical high-energy density materials, exhibit inherent instability due to quantum tunneling effects. This instability remains even near the absolute zero, and therefore they can be deemed as unsynthesizable. We propose substituents that could potentially stabilize pentazine, especially dimethylamine.
| Original language | English |
|---|---|
| Pages (from-to) | 2038-2041 |
| Number of pages | 4 |
| Journal | Chemical Communications |
| Volume | 60 |
| Issue number | 15 |
| DOIs | |
| State | Published - 15 Jan 2024 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Catalysis
- Ceramics and Composites
- General Chemistry
- Surfaces, Coatings and Films
- Metals and Alloys
- Materials Chemistry