ArticleThe journal of physical chemistry. A2022
Unimolecular Decomposition Reactions of Picric Acid and Its Methylated Derivatives─A DFT Study.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed, 10 citations in OpenAlex.
- Thermochemistry, Tautomerism, and Thermal Stability of 5,7-Dinitrobenzotriazoles.International journal of molecular sciences · 2023Article
- Complete and selective nitration of tyrosine residue in peptides caused by ultraviolet matrix-assisted laser desorption/ionization.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2023Article
- Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics.ACS physical chemistry Au · 2022Article
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT is employed to study the thermal unimolecular decomposition of 2,4,6-trinitrophenol (picric acid, PA), 3-methyl-2,4,6-trinitrophenol (methyl picric acid, mPA), and 3,5-dimethyl-2,4,6-trinitrophenol (dimethyl picric acid, dmPA). These compounds have similar molecular structures, but according to the literature, mPA is far less sensitive to impact than the other two compounds. Three pathways believed important for the initiation reactions are investigated at 0 and 298.15 K. We compare the computed energetics of the reaction pathways with the objective of rationalizing the unexpected sensitivity behavior. Our results reveal a few if any significant differences in the energetics of the three molecules, and thus do not reflect the sensitivity deviations observed in experiments. These findings point toward the potential importance of crystal structure, crystal morphology, bimolecular reactions, or combinations thereof on the impact sensitivity of nitroaromatics.
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Registered trials
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