Quantum tunneling instability of the mythical hexazine and pentazine

Itzhak Sedgi, Sebastian Kozuch

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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 languageEnglish
Pages (from-to)2038-2041
Number of pages4
JournalChemical Communications
Volume60
Issue number15
DOIs
StatePublished - 15 Jan 2024

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Chemistry
  • Ceramics and Composites
  • Metals and Alloys
  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Catalysis

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