Related Experiment Video
Updated: Mar 19, 2026

Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange
Published on: June 23, 2023
Theoretical analysis on structure-property relationships of triazole-oxadiazole nitro derivatives for energetic
Alan M Johnson1, Vellayan Kannan2
1Department of Chemistry, Government College Kattappana, Kattappana, Kerala, 685508, India.
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.
More Related Videos
07:30A Direct, Regioselective and Atom-Economical Synthesis of 3-Aroyl-N-hydroxy-5-nitroindoles by Cycloaddition of 4-Nitronitrosobenzene with Alkynones
Published on: January 21, 2020
06:18Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
Published on: April 24, 2018
Related Concept Videos
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Mechanism
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
Preparation of Amines: Reduction of Oximes and Nitro Compounds
Though catalytic hydrogenation can reduce nitrobenzenes, the reduction is nonselective in the presence of other functional groups. For instance, if nitrobenzene contains an aldehyde group,...
Nitrosation of Enols
Adrenergic Agonists: Chemistry and Structure-Activity Relationship
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of...
Diazonium Group Substitution: –OH and –H