ArticleMolecules (Basel, Switzerland)2022
Crystal Structure and Noncovalent Interactions of Heterocyclic Energetic Molecules.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Efficient Approaches to Six-Membered Polyazacyclic Compounds-Part 3: C-H Functionalization of Heterocycles.Molecules (Basel, Switzerland) · 2026Review
- Chemical Fingerprinting ofFood science & nutrition · 2026Article
- Substituent Effects on Crystal Engineering of DNBT-Based Energetic Cocrystals: Insights from Multiscale Computational Analysis.Materials (Basel, Switzerland) · 2025Article
- Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory.Scientific reports · 2025Article
- Densification of Two Forms of Nanostructured TATB under Uniaxial Die Pressures: A USAXS-SAXS Study.Nanomaterials (Basel, Switzerland) · 2023Article
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Authors and funding
6 authors.
Funding
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
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