Crystallographic study of the energetic salt 1, 2, 4‐triazolium perchlorate. Issue 5 (8th April 2021)

• Record Type: Journal Article
• Authors: Kumasaki, Mieko; Gontani, Saori; Mori, Kanae; Matsumoto, Shinya; Inoue, Kazuki
• Is Part Of: Acta crystallographica. Volume 77:Issue 5(2021)
• Page Start: 197
• Page End: 201
• Publication Date: 2021-04-08
• Subjects: 1, 2, 4‐triazolium -- perchlorate -- crystal structure -- protonated triazole ring -- two‐dimensional molecular sheets -- green energetic salt -- nitrogen‐rich azole; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229621003260
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : The structure of an energetic compound is reported whose detailed crystallographic data were not available previously. The structure was determined using X‐ray diffraction on monocrystals synthesized by electronic oxidation. The results are additional confirmation that protonation of the 1, 2, 4‐triazole ring results in similar trends with regard to bond angles. Abstract : The molecular and crystal structure of 1 H ‐1, 2, 4‐triazolium perchlorate, C2 H4 N3 + ·ClO4 −, was determined as detailed crystallographic data had not been available previously. The structure has monoclinic ( P 21 / 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.