Anharmonic Motion in the Crystal Structure of 2-Mercaptopyridone

With the present study, we revise earlier results about the title compound 2-mercaptopyridone in which the deformation density was determined from an X–N study in 1982 (X-ray, neutron diffraction). In the current X–X study (X-ray, X-ray), anharmonic motion parameters for the atoms were included and...

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Bibliographic Details
Published in:Crystals (Basel) Vol. 12; no. 3; p. 338
Main Authors: Lutz, Martin, Smak, Tom J., Sanderse, Arnaud T.
Format: Journal Article
Language:English
Published: Basel MDPI AG 01.03.2022
Subjects:
anharmonic motion parameters
Anharmonicity
charge density study
Crystal structure
Deformation
Electron density
Hydrogen
Hydrogen bonds
Neutron diffraction
Software
Sulfur
Symmetry
Thermal expansion
ISSN:2073-4352, 2073-4352
Online Access:Get full text
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Summary:With the present study, we revise earlier results about the title compound 2-mercaptopyridone in which the deformation density was determined from an X–N study in 1982 (X-ray, neutron diffraction). In the current X–X study (X-ray, X-ray), anharmonic motion parameters for the atoms were included and it resulted in a very clean deformation density map without the unexplainable features of the literature results. The presence of anharmonic effects is supported by a study of the thermal expansion in the temperature range 100–260 K. A topological study of the electron density confirms a bond length alternation in the six-membered ring. The calculation of the electrostatic potential indicates that the N–H⋯S hydrogen bond is an electrostatic interaction, and that other attractive intermolecular contacts are probably dispersive.
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ISSN:2073-4352
2073-4352
DOI:10.3390/cryst12030338