Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 16878-16890 |
| Seitenumfang | 13 |
| Fachzeitschrift | Chemistry - a European journal |
| Jahrgang | 22 |
| Ausgabenummer | 47 |
| Publikationsstatus | Veröffentlicht - 8 Nov. 2016 |
| Extern publiziert | Ja |
Abstract
Poly(triazine imide) with incorporated lithium chloride has recently attracted substantial attention due to its photocatalytic activity for water splitting. However, an apparent H/Li disorder prevents the delineation of structure–property relationships, for example, with respect to band-gap tuning. Herein, we show that through a combination of one- and two-dimensional, multinuclear solid-state NMR spectroscopy, chemical modelling, automated electron diffraction tomography, and an analysis based on X-ray pair distribution functions, it is finally possible to resolve the H/Li substructure. In each cavity, one hydrogen atom is bound to a bridging nitrogen atom, while a second one protonates a triazine ring. The two lithium ions within each cavity are positioned between two nitrogen atoms of neighbouring triazine rings. The thereby induced local dipole moments cause slight buckling of the framework and lateral displacements of the Cl−ions at a coherence length below 2 nm. Nevertheless, the average structure conforms to space group P212121. In this way, we demonstrate that, in particular, the above-mentioned techniques allow for smart interplay in delineating the real structure of PTI/LiCl.
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in: Chemistry - a European journal, Jahrgang 22, Nr. 47, 08.11.2016, S. 16878-16890.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Solving the Hydrogen and Lithium Substructure of Poly(triazine imide)/LiCl Using NMR Crystallography
AU - Mesch, Maria B.
AU - Bärwinkel, Kilian
AU - Krysiak, Yaşar
AU - Martineau, Charlotte
AU - Taulelle, Francis
AU - Neder, Reinhard B.
AU - Kolb, Ute
AU - Senker, Jürgen
N1 - Publisher Copyright: © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2016/11/8
Y1 - 2016/11/8
N2 - Poly(triazine imide) with incorporated lithium chloride has recently attracted substantial attention due to its photocatalytic activity for water splitting. However, an apparent H/Li disorder prevents the delineation of structure–property relationships, for example, with respect to band-gap tuning. Herein, we show that through a combination of one- and two-dimensional, multinuclear solid-state NMR spectroscopy, chemical modelling, automated electron diffraction tomography, and an analysis based on X-ray pair distribution functions, it is finally possible to resolve the H/Li substructure. In each cavity, one hydrogen atom is bound to a bridging nitrogen atom, while a second one protonates a triazine ring. The two lithium ions within each cavity are positioned between two nitrogen atoms of neighbouring triazine rings. The thereby induced local dipole moments cause slight buckling of the framework and lateral displacements of the Cl−ions at a coherence length below 2 nm. Nevertheless, the average structure conforms to space group P212121. In this way, we demonstrate that, in particular, the above-mentioned techniques allow for smart interplay in delineating the real structure of PTI/LiCl.
AB - Poly(triazine imide) with incorporated lithium chloride has recently attracted substantial attention due to its photocatalytic activity for water splitting. However, an apparent H/Li disorder prevents the delineation of structure–property relationships, for example, with respect to band-gap tuning. Herein, we show that through a combination of one- and two-dimensional, multinuclear solid-state NMR spectroscopy, chemical modelling, automated electron diffraction tomography, and an analysis based on X-ray pair distribution functions, it is finally possible to resolve the H/Li substructure. In each cavity, one hydrogen atom is bound to a bridging nitrogen atom, while a second one protonates a triazine ring. The two lithium ions within each cavity are positioned between two nitrogen atoms of neighbouring triazine rings. The thereby induced local dipole moments cause slight buckling of the framework and lateral displacements of the Cl−ions at a coherence length below 2 nm. Nevertheless, the average structure conforms to space group P212121. In this way, we demonstrate that, in particular, the above-mentioned techniques allow for smart interplay in delineating the real structure of PTI/LiCl.
KW - electron diffraction
KW - NMR crystallography
KW - NMR spectroscopy
KW - poly(triazine imide)
KW - structure elucidation
UR - http://www.scopus.com/inward/record.url?scp=84991404889&partnerID=8YFLogxK
U2 - 10.1002/chem.201603726
DO - 10.1002/chem.201603726
M3 - Article
AN - SCOPUS:84991404889
VL - 22
SP - 16878
EP - 16890
JO - Chemistry - a European journal
JF - Chemistry - a European journal
SN - 0947-6539
IS - 47
ER -