Synthesis and Crystallization of N-Rich Triazole Compounds

Abstract

Among N-rich heterocycle backbone compounds, the triazoles building block received a lot of interest in several different academic and industrial studies and applications. This article outlines the process of synthesizing three different 1,2,4-triazole-based systems, commencing with 1,3-diaminoguanidine hydrochloride monohydrate as the starting material. The five novel crystal structures, Triaz1, Triaz2, Triaz3, Triaz4, and Triaz5, were characterized by NMR spectroscopy and single-crystal X-ray diffraction analysis. Hirshfeld surface analysis was employed to explore the intermolecular interactions that are responsible for quantitative crystal packing. The synthesized compounds, with their elevated nitrogen content, serve as potential components for High-Energy-Density material science applications.

Keywords

• crystal engineering
• N-rich compounds
• triazole system
• HEDM
• Hirshfeld surface