Structure and Noncovalent Interactions of Molybdenum Disulfide Monolayers in the Layered Organo-inorganic Compound with Tetramethylguanidine

Abstract

A layered compound with regularly alternating monolayers of MoS2 and N,N,N',N'-tetramethylguanidine (TMG) is synthesized by the reaction of monolayer dispersions of molybdenum disulfide containing anionic particles (MoS2)x– with protonated TMG molecules. It is found by a combination of methods (X‑ray diffraction analysis adapted for turbostrate-disordered systems, high-resolution transmission electron microscopy, FT-IR spectroscopy, and quantum-chemical calculations by the density functional theory) that the structure of MoS2 layers with octahedrally coordinated molybdenum atoms forming chains of Mo–Mo bonds is stabilized in the compound. Noncovalent binding interactions occur between the MoS2 monolayers and TMG molecules including CH…S, NH…S, and N…S contacts with the predominant contribution of contacts of the first type to the binding energy (СIF file CCDC no. 1 990439).