title: Can one and two-dimensional solid-state NMR fingerprint zeolite framework topology?
abstract: In this contribution, we have explored the potential and strength of one-dimensional (1D) (29)Si and two-dimensional (2D) (29)S-(29)Si and (29)Si-(17)O NMR as invariants of non-oriented graph for fingerprinting zeolite frameworks. 1D and 2D (29)Si NMR can indeed provide indications on the graph vertices, edges and allow the construction of the adjacency matrix, i.e. the set of connections between the graph vertices. From the structural data, hypothetical 1D (29)Si and 2D (29)Si-(29)Si NMR signatures for 193 of the zeolite frameworks reported in the Atlas of Zeolite Structures have been generated. Comparison between all signatures shows that thanks to the 1D (29)Si NMR data only, almost 20% of the known zeolite frameworks could be distinguished. Further NMR signatures were generated by taking into account 2D (29)Si-(29)Si and (29)Si-(17)O correlations. By sorting and comparison of all the NMR data, up to 80% of the listed zeolites could be unambiguously discriminated. This work indicates that (i) solid-state NMR data indeed represent a rather strong graph invariant for zeolite framework, (ii) despite their difficulties and costs (isotopic labeling is often required, the NMR measurements can be long), (29)Si and (17)O NMR measurements are worth being investigated in the frame of zeolites structure resolution. This approach could also be generalized to other zeolite-related materials containing NMR-measurable nuclides.
authors.affiliation: Tectospin, Institut Lavoisier de Versailles (UMR CNRS 8180), Université de Versailles, St Quentin en Yvelines, 45 Avenue des Etats Unis, 78035 Versailles Cedex, France. Electronic address: charlotte.martineau@uvsq.fr.
authors.forename: Charlotte
authors.initials: C
authors.lastname: Martineau
authors.affiliation: PRISM (UMR CNRS 8144), Université de Versailles, St Quentin en Yvelines, 45 Avenue des Etats Unis, 78035 Versailles Cedex, France.
authors.forename: Sandrine
authors.initials: S
authors.lastname: Vial
authors.affiliation: PRISM (UMR CNRS 8144), Université de Versailles, St Quentin en Yvelines, 45 Avenue des Etats Unis, 78035 Versailles Cedex, France.
authors.forename: Dominique
authors.initials: D
authors.lastname: Barth
authors.affiliation: PRISM (UMR CNRS 8144), Université de Versailles, St Quentin en Yvelines, 45 Avenue des Etats Unis, 78035 Versailles Cedex, France.
authors.forename: Franck
authors.initials: F
authors.lastname: Quessette
authors.affiliation: Tectospin, Institut Lavoisier de Versailles (UMR CNRS 8180), Université de Versailles, St Quentin en Yvelines, 45 Avenue des Etats Unis, 78035 Versailles Cedex, France.
authors.forename: Francis
authors.initials: F
authors.lastname: Taulelle
keywords: Graph theory; NMR crystallography; Solid-state NMR; Topological invariant