Solving the Hydrogen and Lithium Substructure of Poly(triazine imide)/LiCl Using NMR Crystallography

Beitrag in einer Fachzeitschrift

Details zur Publikation

Autorinnen und Autoren: Mesch MB, Baerwinkel K, Krysiak Y, Martineau C, Taulelle F, Neder R, Kolb U, Senker J
Zeitschrift: Chemistry - A European Journal
Jahr der Veröffentlichung: 2016
Band: 22
Heftnummer: 47
Seitenbereich: 16876-16888
ISSN: 0947-6539


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 bandgap 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 P2(1)2(1)2(1). In this way, we demonstrate that, in particular, the above-mentioned techniques allow for smart interplay in delineating the real structure of PTI/LiCl.

FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Neder, Reinhard Prof. Dr.
Professur für Allgemeine Mineralogie/Kristallographie

Einrichtungen weiterer Autorinnen und Autoren

Johannes Gutenberg-Universität Mainz
Universität Bayreuth
Versailles Saint-Quentin-en-Yvelines University / Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)


Mesch, M.B., Baerwinkel, K., Krysiak, Y., Martineau, C., Taulelle, F., Neder, R.,... Senker, J. (2016). Solving the Hydrogen and Lithium Substructure of Poly(triazine imide)/LiCl Using NMR Crystallography. Chemistry - A European Journal, 22(47), 16876-16888.

Mesch, Maria B., et al. "Solving the Hydrogen and Lithium Substructure of Poly(triazine imide)/LiCl Using NMR Crystallography." Chemistry - A European Journal 22.47 (2016): 16876-16888.


Zuletzt aktualisiert 2018-11-08 um 03:13