Research output: Contribution to journal › Article › peer-review
Experimental and computational study of the structure and bonding interactions in layered compounds of molybdenum disulfide with guanidine derivatives. / Ushakov, I. E.; Lenenko, N. D.; Goloveshkin, A. S. et al.
In: Journal of Structural Chemistry, Vol. 63, No. 10, 10.2022, p. 1558-1567.Research output: Contribution to journal › Article › peer-review
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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 -
ID: 39126492