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Computational Manifestation of Nitro-Substituted Tris(triazole): Understanding the Impact of Isomerism on Performance-Stability Parameters. | LitMetric

AI Article Synopsis

  • - *Density functional theory (DFT) was used to design dinitro-tris(triazole) compounds, focusing on variations in the triazole rings and -NO groups to influence energy content and stability.* - *The study evaluated the position of nitrogen atoms within the tris(triazole) structure, predicting detonation properties through thermochemical modeling and examining thermal stability based on bond dissociation energies.* - *Compounds identified as O4, R1, R3, and R4 exhibited high energy potential, good detonation performance, and low sensitivity, highlighting the potential of triazole-based designs for superior energetic materials.*

Article Abstract

Density functional theory (DFT) methods were used to design a series of energetic dinitro-tris(triazole) isomers by altering the triazole rings and -NO groups. The impact of three nitrogen atoms' position in the tris(triazole) scaffold on energy content, performance, and stability was discussed. Based on computed heats of formation and densities, the detonation properties were predicted using the thermochemical EXPLO5 (v6.06) code. Using the bond dissociation energy of the longest C-NO bond, the thermal stability was investigated. The mechanical sensitivities were estimated and correlated with RDX and HMX using maximum heats of detonation (), free void (Δ) in the lattice of the crystalline compound, and total -NO group charge. Among the designed series, compounds O4, R1, R3, and R4 display high heats of formation (>450 kJ/mol), high densities (>1.92 g/cm), good detonation performances ( > 8.76 km/s and > 32.0 GPa), and low sensitivities. Our findings suggest that the isomeric tricyclic triazole backbone could be a promising platform for developing new high-performing and thermostable energy materials.

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Source
http://dx.doi.org/10.1021/acs.jpca.3c03483DOI Listing

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