SIMULATION OF THE COMPRESSIBILITY OF ISOSTRUCTURAL HALOGEN CONTAINING CRYSTALS ON MACRO- AND MICROLEVELS

Simulation results obtained for isostructural dihalogenide, hexahalogenbenzene, and halogenotrinitromethane crystals under external hydrostatic compression are analyzed. Along with macroscopic mechanical properties such as anisotropy of uniaxial and hydrostatic compressibility of crystals and orient...

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Bibliographic Details
Published in:Journal of structural chemistry 2021-10, Vol.62 (10), p.1607-1620
Main Authors: Bartashevich, E. V., Sobalev, S. A., Matveychuk, Yu. V., Tsirelson, V. G.
Format: Article
Language:English
Subjects:
Anisotropy
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Compressibility
Crystal structure
Electron pressure
Halogens
Hydrostatic compression
Inorganic Chemistry
Mechanical properties
Molecular
Optical and Plasma Physics
Physical Chemistry
Solid State Physics
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Summary:Simulation results obtained for isostructural dihalogenide, hexahalogenbenzene, and halogenotrinitromethane crystals under external hydrostatic compression are analyzed. Along with macroscopic mechanical properties such as anisotropy of uniaxial and hydrostatic compressibility of crystals and orientation of the axes of maximal and minimal uniaxial and hydrostatic compressibility, we consider also microscopic properties such as electronic characteristics of halogen bonds and non-covalent interactions which are estimated using quantum electron pressure and its scalar indicator. It is established that halogen bonds are more sensitive to external compression than typical Van der Waals interactions of halogens.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476621100164