Synthesis and thermochemical properties of NF2-containing energetic salts

Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen‐Rich Compounds

“…Since 2006, Shreeve et al have mainly turned to isodesmic reactions and used MP2/6-311 ++G(d,p)//B3LYP/6-31 + G(d,p) to calculate the enthalpies of formation. [47][48][49][50] However,t hey have also turned to less usual methods, such as G2 or G2 MP2, [51][52][53][54] or more advanced methods, such as G3 and G3MP2, [53,55] and CBS variants. [53] Typically,t hese authors use composite methods, especially G2 or G2MP2, for protonation [54,[56][57][58][59][60][61][62][63][64] or atomization [65][66][67][68][69][70][71] reactions.…”

Fluorinated Triazoles and Tetrazoles

“…It was shown later that the 5-trifl uoromethyltetrazole 96 could be obtained reacting CF 3 CN with coordinated azides similarly to the synthesis of 4,5-bistrifl uoromethyl-1,2,3-triazole 40 [ 44 ]. To explore the properties of some energetic salts 98 , in a series of publications Shreeve et al described the procedure of the synthesis of NH-5-difl uoroaminodifl uoro methyltetrazole by same manner for which F 2 NCF 2 CN was used as a precursor [ 94 ]. The 1-substituted 5-trifl uoromethyltetrazoles may be also obtained by the azidation of imidoyl halides.…”

Theoretical insights on a series of difluoramino group-based energetic molecules

“…Previously, a series of nitro group–based energetic materials was designed and the properties were investigated . To improve the detonation properties and stabilities further, another powerful energetic group difluoramino was attached to the nitrogen atoms and in turn, a series of difluoramino group–based energetic materials was designed (Scheme ). Their electronic structures, thermal stabilities, sensitivities, detonation velocity ( D ), and detonation pressure ( P ) were investigated.…”