TY - JOUR

T1 - Experimental and computational study of the structure and bonding interactions in layered compounds of molybdenum disulfide with guanidine derivatives

AU - Ushakov, I. E.

AU - Lenenko, N. D.

AU - Goloveshkin, A. S.

AU - Buzin, M. I.

AU - Takazova, R. U.

AU - Korlyukov, A. A.

AU - Zaikovskii, V. I.

AU - Golub, A. S.

N1 - Funding Information: The elemental analysis, structural and thermochemical studies were supported by the Ministry of Science and Higher Education of the Russian Federation using scientific equipment of the Center for Molecular Structure Studies at INEOS RAS. Funding Information: This work was funded by the Russian Science Foundation (project No. 22-23-00225). Publisher Copyright: © 2022, Pleiades Publishing, Ltd.

PY - 2022/10

Y1 - 2022/10

N2 - Heterolayer MoS2 compounds with molecules of protonated guanidine (GUA) and its aliphatic derivative 1,5,7- triazobicyclo[4.4.0]dec-5-ene (TABD) are prepared using single-layer dispersion of molybdenum disulfide. The structure of these compounds, including the geometry of sulfide layers and the localization of organic cations, is determined by powder X-ray diffraction, transmission electron microscopy, thermogravimetric analysis, differential scanning calorimetry, and density functional theory (DFT) calculations. The analysis of the topology and energy characteristics of non-covalent bonding interactions within the Quantum Theory of Atoms in Molecules shows that the contribution of NH…S bonds to the stabilization of the heterolayer structure is essential in the compound with GUA and is significantly smaller than the contribution of CH…S contacts in the compound with TABD. Relation between the number and energetics of bonding contacts between the components with the geometry and positions of organic molecules in the interlayer space of MoS2 is discussed.

AB - Heterolayer MoS2 compounds with molecules of protonated guanidine (GUA) and its aliphatic derivative 1,5,7- triazobicyclo[4.4.0]dec-5-ene (TABD) are prepared using single-layer dispersion of molybdenum disulfide. The structure of these compounds, including the geometry of sulfide layers and the localization of organic cations, is determined by powder X-ray diffraction, transmission electron microscopy, thermogravimetric analysis, differential scanning calorimetry, and density functional theory (DFT) calculations. The analysis of the topology and energy characteristics of non-covalent bonding interactions within the Quantum Theory of Atoms in Molecules shows that the contribution of NH…S bonds to the stabilization of the heterolayer structure is essential in the compound with GUA and is significantly smaller than the contribution of CH…S contacts in the compound with TABD. Relation between the number and energetics of bonding contacts between the components with the geometry and positions of organic molecules in the interlayer space of MoS2 is discussed.

KW - hydrogen bonds

KW - molybdenum disulfide

KW - non-covalent interactions

KW - organic-inorganic compounds

KW - powder X-ray diffraction

KW - quantum chemical calculations

UR - http://www.scopus.com/inward/record.url?scp=85141137303&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/8f261aec-b09e-3fab-a0d0-0ecb77f93f88/

U2 - 10.1134/S002247662210002X

DO - 10.1134/S002247662210002X

M3 - Article

AN - SCOPUS:85141137303

VL - 63

SP - 1558

EP - 1567

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 10

ER -