CAN FURANOCOUMARINS BECOME THE NEW PLATFORM FOR HIGH-ENERGY MATERIALS?
Keywords:
Furanocoumarins, HEM, detonation parameters, molecular modelingAbstract
Purpose: Furanocoumarins such as angelicin and psoralen, modified by the introduction of nitro groups, were investigated as potential high-energy materials (HEMs). Their structure has been recognized as a suitable basis for the development of new explosive compounds. In the research of high-energy materials, reducing the risk of explosion is desirable, which has led to the use of computational tools for investigating structure–property relationships and designing advanced HEMs by predicting key parameters such as stability and detonation performance prior to synthesis.
Design/Methods/Approach: In this paper, a computational research approach has been applied, which includes molecular modeling, quantum chemical calculations, and comparative analysis of energetic and stability parameters.
Findings: Key properties for the evaluation of the modified furanocoumarin explosives were the detonation velocity and detonation pressure, estimated using the Kamlet–Jacobs equations. DFT methods provided reliable molecular geometries and electronic parameters necessary for the prediction of energetic performance. The obtained results showed that the detonation characteristics of nitro-substituted furanocoumarins are comparable to those of conventional commercial explosives, highlighting their potential as promising candidates for further development.
Originality/Value: In this paper, nitro-substituted furanocoumarins are investigated as potential high-energy compounds, and their properties are compared with those of commercial explosives.The study provides insights into the structural modification of furanocoumarins for the development of energetic materials and lays the foundation for future research.
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