Dokument: Energetic perspective on the crystal structure organization principles of meta-halogen-substituted anilines
| Titel: | Energetic perspective on the crystal structure organization principles of meta-halogen-substituted anilines | |||||||
| URL für Lesezeichen: | https://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=70805 | |||||||
| URN (NBN): | urn:nbn:de:hbz:061-20250918-104741-4 | |||||||
| Kollektion: | Publikationen | |||||||
| Sprache: | Englisch | |||||||
| Dokumententyp: | Wissenschaftliche Texte » Artikel, Aufsatz | |||||||
| Medientyp: | Text | |||||||
| Autoren: | Konovalova, Irina S. [Autor] Nöthling, Nils [Autor] Reiss, Guido J. [Autor] | |||||||
| Dateien: |
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| Stichwörter: | Interaction energy , Capillary crystallisation , Hydrogen bond haloaniline , Halogen bond , Crystal packing analysis | |||||||
| Beschreibung: | The crystal structures of meta-halogenated anilines 3-chloro- and 3-bromaniline have been determined for the first time. The crystal structure 3-iodoanoiline was re-determined with a sufficient quality using single-crystal X-ray diffraction. All three structures were analyzed from both geometric and energetic perspectives. Geometric analysis reveals common motifs such as zig-zag chains, bifurcated halogen bonds, and the dual donor–acceptor role of amino groups in hydrogen bonding. An energy-based approach, utilizing quantum chemical calculations, enables identification of the dominant interactions and basic structural motifs. While 3-chloroaniline forms columnar structures dominated by N–H···N and C–H···π interactions, the bromo- and iodo-analogs exhibit isostructural columnar-layered packing motives governed by stronger halogen bonding and π-type interactions. This combined approach emphasizes the importance of energy analysis in distinguishing structural hierarchies in systems with multiple weak interactions. | |||||||
| Rechtliche Vermerke: | Originalveröffentlichung:
Konovalova, I. S., Nöthling, N., & Reiss, G. J. (2025). Energetic perspective on the crystal structure organization principles of meta-halogen-substituted anilines. Journal of Molecular Structure, 1349(2), Article 143745. https://doi.org/10.1016/j.molstruc.2025.143745 | |||||||
| Lizenz: |  Dieses Werk ist lizenziert unter einer Creative Commons Namensnennung 4.0 International Lizenz | |||||||
| Fachbereich / Einrichtung: | Mathematisch- Naturwissenschaftliche Fakultät | |||||||
| Dokument erstellt am: | 18.09.2025 | |||||||
| Dateien geändert am: | 18.09.2025 |
