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Synchrotron X-ray Electron Density Analysis of Chemical Bonding in the Graphitic Carbon Nitride Precursor Melamine
Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review
Links
- https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9804335/pdf/CHEM-28-0.pdf
Forlagets udgivne version
DOI
- https://doi.org/10.1002/chem.202201295
Forlagets udgivne version
- Emilie S. Vosegaard
- Maja K. Thomsen
- Lennard Krause
- Thomas B. E. Gronbech
- Aref Mamakhel
- Seiya Takahashi, University of Tsukuba ,
- Eiji Nishibori, University of Tsukuba ,
- Bo B. Iversen
Melamine is a precursor and building block for graphitic carbon nitride (g-CN) materials, a group of layered materials showing great promise for catalytic applications. The synthetic pathway to g-CN includes a polycondensation reaction of melamine by evaporation of ammonia. Melamine molecules in the crystal organize into wave-like planes with an interlayer distance of 3.3 Å similar to that of g-CN. Here we present an extensive investigation of the experimental electron density of melamine obtained from modelling of synchrotron radiation X-ray single-crystal diffraction data measured at 25 K with special focus on the molecular geometry and intermolecular interactions. Both intra- and interlayer structures are dominated by hydrogen bonding and π-interactions. Theoretical gas-phase optimizations of the experimental molecular geometry show that bond lengths and angles for atoms in the same chemical environment (C−N bonds in the ring, amine groups) differ significantly more for the experimental geometry than for the gas-phase-optimized geometries, indicating that intermolecular interactions in the crystal affects the molecular geometry. In the experimental crystal geometry, one amine group has significantly more sp 3-like character than the others, hinting at a possible formation mechanism of g-CN. Topological analysis and energy frameworks show that the nitrogen atom in this amine group participates in weak intralayer hydrogen bonding. We hypothesize that melamine condenses to g-CN within the layers and that the unique amine group plays a key role in the condensation process.
| Originalsprog | Engelsk |
|---|---|
| Artikelnummer | e202201295 |
| Tidsskrift | Chemistry - A European Journal |
| Vol/bind | 28 |
| Nummer | 54 |
| Antal sider | 11 |
| ISSN | 0947-6539 |
| DOI | |
| Status | Udgivet - sep. 2022 |
Bibliografisk note
© 2022 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.
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