A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18).
J Mol Model
; 30(10): 324, 2024 Sep 04.
Article
en En
| MEDLINE
| ID: mdl-39227402
ABSTRACT
CONTEXT In this work, in order to find new strategy to solve the safe problem of one famous high energy compound 1,3,5-trinitro-1,3,5-triazinane (RDX) under the impact and static electricity environment, cyclo[n]carbons (n = 10, C10; n = 14, C14; n = 18, C18) were employed to construct novel energetic composites (RDX@C10, RDX@C14, RDX@C18) with RDX for the first time. The investigated results showed that C10, C14 and C18 all can form stable composites with RDX through a exothermal process. Three cyclo[n]carbons could not only decrease the impact sensitivity of RDX by decreasing the positive ESP values and transferring the HPV region. But also could reduce the electrostatic sensitivity greatly by decreasing the energy gap, increasing the EHOMO and controlling the active electron-induced process and reaction. Among them, the desensitization effect by C18 and C14 was found to be much better than C10. In addition, three cyclo[n]carbons may be used as new sensors for the detection of RDX, due to the fast recovery time under different lights, and great change in the UV-Vis spectrum. These improvements may provide valuable insights for enhancing the safe performance of high energy compounds with similar structures to RDX, and broaden the application sphere of cyclo[n]carbons. METHODS:
All of the calculations on the structures were carried out by using the Gaussian 09 software at the M06-2X/6-311G(d,p) level. In addition, further calculations on the properties and interactions were performed by using the Multiwfn software.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Mol Model
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2024
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Alemania