Syntheses of Energetic cyclo‐Pentazolate Salts

Abstract

Three energetic salts of cyclo-N 5 À were synthesized via am etathesis reaction of barium pentazolate ands ulfates which was driven by the precipitation of BaSO 4 .A ll the energetic cyclo-N 5 À salts were characterizedb ys ingle-crystal Xray diffraction, infrared (IR), 1 Ha nd 13 Cm ultinuclear NMR spectroscopies, thermalanalysis(TGA and DSC), and elemen-tal analysis. The salts exhibit relatively good detonation performance with low sensitivities and good thermal stabilities. This new methodo pens the door to exploring more pentazolate anion-containing high-performance energetic materials.

Bipentazole (N10): A Low-Energy Molecular Nitrogen Allotrope with High Intrinsic Stability

“…An important question arises: how can bipentazole be obtained experimentally? We speculate that the most probable way for obtaining this nitrogen allotrope is electrolysis of ammonium pentazolate salts. − Recently, a simple and versatile method for preparation of such salts was reported. , It is worth noting that the USPEX method applied in this work demonstrated success in prediction of the structure of such salts. − …”

“…30−33 Recently, a simple and versatile method for preparation of such salts was reported. 34,35 It is worth noting that the USPEX method applied in this work demonstrated success in prediction of the structure of such salts. 36−38 Thus, our proposed strategy can be seen in Figure 4.…”

Fascinating 3D energetic [Ag2(N5)2(EDA)]n: filling the ethylenediamine molecules into a [Ag(N5)]nframework

“…13)), and H 2 EDA(N 5 ) 2 (98.5 °C (ref. 16)). However, the T dec,onset of [Ag 2 (N 5 ) 2 (EDA)] n is lower by about 30 °C than [Li(N 5 )(H 2 O) 3 ] n .…”

Theoretical Investigation of Energetic Salts with Pentazolate Anion

“…Theoretically, for the cyclo-N 5 − salt, the magnitude of vertical electron affinity (VEA) of an ideal cation should be similar to that of the vertical ionization potential (VIP) of cyclo-N 5 − anion. In order to find cations that match well with cyclo-N 5 − anion, the VEA of the cations and VIP of 135 energetic salts [10][11][12][13][14][15][16][17][18][19] and 17 synthetic cyclo-N 5 − anion salts [6,[20][21][22][23] were calculated by DFT method at B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVTZ levels (Table S1). On this basis, polarizable continuum model (PCM) solvation model was used to calculate the VEA of the cations and the VIP of the anions in water.…”

“…ρ Cal represents the calculated density. ρ Expt are experimental densities from[6,[20][21][22][23]. ρ Calib indicates the corrected density from the established equation of ρ Calib = 1.111ρ cal − 0.06067.…”