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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Vydáno v:Crystals (Basel) Ročník 12; číslo 3; s. 338
Hlavní autoři: Lutz, Martin, Smak, Tom J., Sanderse, Arnaud T.
Médium: Journal Article
Jazyk:angličtina
Vydáno: Basel MDPI AG 01.03.2022
Témata:
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
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Shrnutí: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.
Bibliografie:ObjectType-Article-1
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ISSN:2073-4352
2073-4352
DOI:10.3390/cryst12030338