Polynitrobenzene Derivatives, Containing -CF<sub>3</sub>, -OCF<sub>3</sub>, and -O(CF<sub>2</sub>)<sub>n</sub>O- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study

Polynitrobenzene Derivatives, Containing -CF<sub>3</sub>, -OCF<sub>3</sub>, and -O(CF<sub>2</sub>)<sub>n</sub>O- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study

We performed a theoretical investigation of the fluorinated compounds’ morphology and stability. The research was conducted using the widely adopted DFT approach, specifically the B3LYP method and the cc-pVTZ basis set, aiming to design high-energy materials that exhibit low sensitivity, toxicity, i...

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Bibliographic Details
Main Authors: Jelena Tamuliene, Jonas Sarlauskas
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Energies
Subjects:
nitro compounds
polynitrobenzenes
fluorinated high-energy materials (F-HEMs)
energetic properties
density
detonation pressure
Online Access:https://www.mdpi.com/1996-1073/17/23/6126
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