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An ab Initio Study of High-Energetic Trioxatriazinane Derivatives: Conformational Analysis, Nitrogen Inversion, Heats of Formation, Dissociation Reaction, and Dimerization.

Ibon AlkortaJose Elguero
Published in: Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
High-energetic materials belong to two main classes: propellants and explosives. The still rather unexplored family of 1,3,5,2,4,6-trioxatriazinanes, N 3 O 3 R 3 , has a representative of each class. We have selected three compounds, R = H, R = CH 3 and R = NO 2 , this last compound being known as TNTOTA, "trinitro-trioxa-triazinane". Of these compounds we have studied the conformational analysis, the nitrogen inversion, the heats of formation, and the dissociation reaction into the three monomers. In addition, the corresponding 1,3,2,4-dioxadiazetidines (N 2 O 2 R 2 ) have also been studied.
Keyphrases
  • molecular dynamics
  • single molecule
  • electron transfer
  • magnetic resonance imaging
  • magnetic resonance
  • room temperature
  • amino acid