Unimolecular decomposition reactions of picric acid and its methylated derivatives─a dft study

HIGHLIGHTS

• who: Kristine Wiik et al. from the Ida-Marie Hyvik, Chemistry Department, The Norwegian University of Science and Technology (NTNU), Trondheim, Norway have published the paper: Unimolecular Decomposition Reactions of Picric Acid and Its Methylated Derivativesu2500A DFT Study, in the Journal: (JOURNAL) of April/26,/2022
• what: Density functional theory (DFT) has proven valuable tool in the study of energetic materials and in this 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 . . .
  

   

  

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