C-H … N hydrogen bonding in an overlayer of s-triazine physisorbed on a graphite surface
The structure of a crystalline monolayer of 1,3,5-triazine has been characterised using X-ray diffraction. The monolayer is found to exhibit a hexagonal unit cell with a lattice parameter of 6.161(5) Å, indicating the formation of C-H … N hydrogen bonds. DFT simulations have been performed exhibitin...
| Veröffentlicht in: | Molecular physics. - 1993. - 118(2020), 14 vom: 26., Seite e1706777 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Molecular physics |
| Schlagworte: | Journal Article DFT Monolayer diffraction hydrogen bonding physisorption |
| Zusammenfassung: | The structure of a crystalline monolayer of 1,3,5-triazine has been characterised using X-ray diffraction. The monolayer is found to exhibit a hexagonal unit cell with a lattice parameter of 6.161(5) Å, indicating the formation of C-H … N hydrogen bonds. DFT simulations have been performed exhibiting close agreement with the experimental structure. By comparing the strength of the intermolecular interactions both with and in the absence of Van der Waals corrections, it is possible to estimate an interaction strength for the weak C-H … N hydrogen bonds |
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| Beschreibung: | Date Revised 13.11.2023 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0026-8976 |
| DOI: | 10.1080/00268976.2019.1706777 |