Structure and Noncovalent Interactions of Molybdenum Disulfide Monolayers in the Layered Organo-inorganic Compound with
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authors congratulate Academician I.L. Eremenko on his 70th jubilee
Structure and Noncovalent Interactions of Molybdenum Disulfide Monolayers in the Layered Organo-Inorganic Compound with Tetramethylguanidine I. E. Ushakova, A. S. Goloveshkina, N. D. Lenenkoa, R. U. Takazovaa, M. G. Ezernitskayaa, A. A. Korlyukova, V. I. Zaikovskiib, c, and A. S. Golub’a, * aNesmeyanov
Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia cNovosibirsk State University, Novosibirsk, Russia *e-mail: [email protected]
bBoreskov
Received March 14, 2020; revised April 1, 2020; accepted April 8, 2020
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. 1990439). Keywords: molybdenum disulfide, organo-inorganic compounds, structure, noncovalent interactions, hydrogen bonds DOI: 10.1134/S1070328420090067
INTRODUCTION Molybdenum disulfide is one of the most demanded layered materials, which exists in the nature and produced by the industry. Owing to unique structural and physicochemical properties, the material is applied in petrochemical catalysts [1] and lubricants [2] and is used in promising developments of thin-layer electronic devices [3], electrocatalysts [4], energy stores [5], biosensors [6], and bioactive drugs [7]. The insertion of organic molecules into the interlayered space of MoS2 crystals is an efficient tool for the modification of structural properties of this material, including a change in the coordination mode of molybdenum atoms with sulfur in the layers (from trigonal prism to octahedron) and can be used for affecting the conducting and catalytic properties of the material [4, 5]. The elucidation of structure forming interactions in layered organo-inorganic compounds of molybdenum disulfide is an important task for their target design. Since the character of superposition of hetero-
layers in particles of the MoS2 compounds is turbostrate, a complex approach including the simulation of diffraction patterns of turbostrate-disordered systems according to Ufer [8] and quantum-chemical optimization of structural models [9, 10] is needed to obtain necessary structural information.
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