Crystal Structure and Noncovalent Interactions of Heterocyclic Energetic Molecules

Abstract

Nitrogen-rich heterocyclic compounds are important heterocyclic substances with extensive future applications for energetic materials due to their outstanding density and excellent physicochemical properties. However, the weak intermolecular interactions of these compounds are not clear, which severely limits their widespread application. Three nitrogen-rich heterocyclic compounds were chosen to detect their molecular geometry, stacking mode and intermolecular interactions by crystal structure, Hirshfeld surface, RDG and ESP. The results show that all atoms in each molecule are coplanar and that the stacking mode of the three crystals is a planar layer style. A large amount of inter- and intramolecular interaction exists in the three crystals. All principal types of intermolecular contacts in the three crystals are N···H interactions and they account for 40.9%, 38.9% and 32.9%, respectively. Hydrogen bonding, vdW interactions and steric effects in Crystal c are stronger than in Crystals a and b. The negative ESPs all concentrate on the nitrogen atoms in the three molecules. This work is expected to benefit the crystal engineering of heterocyclic energetic materials.

Synthesis of energetic salts based on 4-nitro-5-dinitromethyl-1,2,3-1H-triazole

“…To further understand the relationship between sensitivity and molecular structure, the Hirshfeld surfaces and the associated two-dimensional (2D)-fingerprints of all crystals were analyzed by CrystalExplorer 17.5. 19 The red dots on the Hirshfeld surface represent the high intensities of close contacts, while the blue areas represent low close contact portions. 20 As shown in Fig.…”

Comparative study of the X-ray crystallography temperature, synthesis method, optical properties, NCI-RDG and Hirshfeld surface analyses of coordination polymer of [CuI(DAFO)(SCN)]n: an amenable precursor for CuO nanoparticles

“…Apart from HS, the real-space color RDG isosurface based on electron density was carried out to obtain more quotative information on the impact of inter-and intra-molecular interactions in the crystal structure by analyzing different colored regions. The blue-green-red colored scale of the surfaces is based on sign( 2 ) values, which represent strong attractive interactions, weakly attractive overlap, and strong nonbonding, respectively [36]. Eq.…”