TY - JOUR

T1 - Structure and Noncovalent Interactions of Molybdenum Disulfide Monolayers in the Layered Organo-inorganic Compound with Tetramethylguanidine

AU - Ushakov, I. E.

AU - Goloveshkin, A. S.

AU - Lenenko, N. D.

AU - Takazova, R. U.

AU - Ezernitskaya, M. G.

AU - Korlyukov, A. A.

AU - Zaikovskii, V. I.

AU - Golub’, A. S.

N1 - Funding Information: The structural studies were supported by the Ministry of Science and Higher Education of the Russian Federation using the scientific equipment of the Center of Investigation of Structure of Molecules of the Nesmeyanov Institute of Organoelement Compounds (Russian Academy of Sciences). Funding Information: This work was supported by the Russian Science Foundation, project no. 20-13-00241. ACKNOWLEDGMENTS Funding Information: The structural studies were supported by the Ministry of Science and Higher Education of the Russian Federation using the scientific equipment of the Center of Investigation of Structure of Molecules of the Nesmeyanov Institute of Organoelement Compounds (Russian Academy of Sciences). Publisher Copyright: © 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/11

Y1 - 2020/11

N2 - 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).

AB - 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).

KW - hydrogen bonds

KW - molybdenum disulfide

KW - noncovalent interactions

KW - organo-inorganic compounds

KW - structure

KW - 1T-MOS2 SHEETS

KW - MOS2

KW - TOTAL-ENERGY CALCULATIONS

KW - HYDROGEN-BONDS

UR - http://www.scopus.com/inward/record.url?scp=85096095413&partnerID=8YFLogxK

U2 - 10.1134/S1070328420090067

DO - 10.1134/S1070328420090067

M3 - Article

AN - SCOPUS:85096095413

VL - 46

SP - 779

EP - 785

JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

SN - 1070-3284

IS - 11

ER -