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Context <p>A series of triazole–oxadiazole nitro derivatives have been optimised and evaluated computationally. The heat of formation has been computed and compared to conventional energy materials like RDX, TNT and MTNI (1-methyl-2,4,5-trinitroimidazole). 4,5-dinitro-2-(4-nitro-1,2,5-oxadiazol-3-yl)-2H-1,2,3-triazole (M4) shows the highest heat of formation value of 370.79&#xa0;kJ/mol along with all other compounds exhibiting positive heat of formation. All compounds exhibit oxygen balance of − 5.88%, indicating that these compounds are not oxygen deficient. The detonation performance has been evaluated by the Kamlet–Jacob’s equation with density of 1.95&#xa0;g/cm<sup>3</sup>. In addition, NBO, frontier molecular orbital, Fukui function, bond dissociation energy (BDE), and molecular electrostatic potential (MEP) studies have been performed to identify reactive sites and assess stability.</p> Method <p>All molecules were optimised and analysed by using DFT at the B3PW91 6-31G (d,p) in Gaussian 09 package. Multiwfn_3.8_dev was used to compute molecular surface properties. Fukui functions and local reactivity descriptors have been calculated by the UCA-FUKUI program.</p>

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Theoretical analysis on structure–property relationships of triazole-oxadiazole nitro derivatives for energetic applications

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • Alan M. Johnson,
  • Vellayan Kannan

摘要

Context

A series of triazole–oxadiazole nitro derivatives have been optimised and evaluated computationally. The heat of formation has been computed and compared to conventional energy materials like RDX, TNT and MTNI (1-methyl-2,4,5-trinitroimidazole). 4,5-dinitro-2-(4-nitro-1,2,5-oxadiazol-3-yl)-2H-1,2,3-triazole (M4) shows the highest heat of formation value of 370.79 kJ/mol along with all other compounds exhibiting positive heat of formation. All compounds exhibit oxygen balance of − 5.88%, indicating that these compounds are not oxygen deficient. The detonation performance has been evaluated by the Kamlet–Jacob’s equation with density of 1.95 g/cm3. In addition, NBO, frontier molecular orbital, Fukui function, bond dissociation energy (BDE), and molecular electrostatic potential (MEP) studies have been performed to identify reactive sites and assess stability.

Method

All molecules were optimised and analysed by using DFT at the B3PW91 6-31G (d,p) in Gaussian 09 package. Multiwfn_3.8_dev was used to compute molecular surface properties. Fukui functions and local reactivity descriptors have been calculated by the UCA-FUKUI program.