Insights into temperature-induced phase transition mechanism of CL-20 using terahertz spectroscopy.
CL-20
Phase transition
Terahertz spectroscopy
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
ISSN: 1873-3557
Titre abrégé: Spectrochim Acta A Mol Biomol Spectrosc
Pays: England
ID NLM: 9602533
Informations de publication
Date de publication:
15 Feb 2024
15 Feb 2024
Historique:
received:
11
06
2023
revised:
27
10
2023
accepted:
09
11
2023
medline:
24
11
2023
pubmed:
24
11
2023
entrez:
23
11
2023
Statut:
ppublish
Résumé
Understanding the phase transition mechanism of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is crucial for ensuring its safe applications. In this study, we observed the temperature-induced phase transition of CL-20 using terahertz spectroscopy. Subsequently, quantum chemical calculations were employed to assign the vibrations to experimental absorptions. Finally, the variations of intra- and intermolecular vibrations before and after phase transition were analyzed. The results indicated hydrogen bonds formed by the rotation of 5-nitro promoted hydrogen transfer, resulting in the decrease in thermal stability.
Identifiants
pubmed: 37995650
pii: S1386-1425(23)01325-2
doi: 10.1016/j.saa.2023.123640
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
123640Informations de copyright
Copyright © 2023 Elsevier B.V. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.