Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate

Abstract

The molecular and crystal structure of 1H-1,2,4-triazolium perchlorate, C2H4N3 +·ClO4 −, was determined as detailed crystallographic data had not been available previously. The structure has monoclinic (P21/m) symmetry. It is of interest in the field of energetic compounds because nitrogen-rich azoles are the backbone of high-density energetic compounds, and salt-based energetic materials can exhibit preferential energy-release behaviour. The bond angles of the 1,2,4-triazolium cation in this study were similar to those of a cationic triazole ring reported previously and were different from those of the neutral triazole ring. This study contributes to the available data that can be used to analyse the relationship between the structures and properties of energetic materials.

Impact of Ligand Modification on the Hydrogen Evolution Reaction of Highly Active Silver(I)- and Ruthenium(II)-N-Heterocyclic Carbene-Based Electrocatalysts: Comprehension from the Hydrogen Oxidation Reaction

“…The planes of benzocoumarin and triazole heterocyclic systems in 4 and 5 are almost perpendicular to each other with a torsion angle of 83.55 and 65.08°, respectively. The internal ring angle at the C5 carbon atom for N1−C1−N3 is 107.2(6) and N1−C1−N2 is 107.1(4) o , 44 while the angle at the heterocyclic oxygen atom in the coumarin rings for C6−O1−C7 is 121.9(5) o and C10− O1−C11 is 122.4(3) o for 4 and 5, respectively, which is consistent with the analogous structures reported earlier. 45 Further, the N−N, N = C, C−C, and C�C bond distances of triazole and coumarin ring systems are in the range of 1.296(8)−1.419(10) Å, in agreement with the triazolium salts.…”

1-Ethyl-4-isopropyl-1,2,4-triazolium bromide

“…Asymmetric 1,2,4-triazolium cations are of interest due to their utility as cations in ionic liquids (ILs) and as precursors to N-heterocyclic carbenes (NHCs) (Dwivedi et al, 2014;Nelson, 2015;Strassner et al, 2013;Riederer et al, 2011;Chianese et al, 2004). The crystal structures of several triazolium salts have been reported (Pen ˜a Hueso et al, 2022;Kumasaki et al, 2021;Ponjan et al, 2020;Guino-o et al, 2015). We have synthesized many imidazolium and triazolium salts as precursors in the synthesis of NHC complexes of rhodium and iridium (Castaldi et al, 2021;Gnanamgari et al, 2007;Idrees et al, 2017;Nichol et al, 2011;Newman et al, 2021;Rushlow et al, 2022).…”

One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate

“…Through different combinations of anions and cations or functional group modification of anions and cations, energy containing salts with different properties can be selectively obtained, and the types of energetic compounds can be expanded to meet different application needs, such as explosives, gas generators, smokeless pyrotechnic fuels, and solid fuels in micro-propulsion systems. [7][8][9] In recent years, various scientific research institutions have carried out a lot of study around new energetic ionic salts and made a series of important progress. In 2006, Shreeve's research group 10 first used hexamethylenetetramine as raw material to react with iodomethane, and then, the obtained intermediate product was ion-exchange with silver perchlorate to prepare MUTP (Figure 1).…”

“…Different substituents and energetic groups can significantly affect the energy density, thermal stability, detonation performance, and sensitivity of energetic compounds. Through different combinations of anions and cations or functional group modification of anions and cations, energy containing salts with different properties can be selectively obtained, and the types of energetic compounds can be expanded to meet different application needs, such as explosives, gas generators, smokeless pyrotechnic fuels, and solid fuels in micro‐propulsion systems 7–9 …”