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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| Veröffentlicht in: | Journal of structural chemistry 2021-10, Vol.62 (10), p.1607-1620 |
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| container_title | Journal of structural chemistry |
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| creator | Bartashevich, E. V. Sobalev, S. A. Matveychuk, Yu. V. Tsirelson, V. G. |
| description | 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. |
| doi_str_mv | 10.1134/S0022476621100164 |
| format | Article |
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It is established that halogen bonds are more sensitive to external compression than typical Van der Waals interactions of halogens.</description><subject>Anisotropy</subject><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Compressibility</subject><subject>Crystal structure</subject><subject>Electron pressure</subject><subject>Halogens</subject><subject>Hydrostatic compression</subject><subject>Inorganic Chemistry</subject><subject>Mechanical properties</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Solid State Physics</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp1kDFPwzAQhS0EEqXwA9giMQdsJ47t0YS0teQmKHaQOkWJGwMVtJC0A_8eR0ViQEx3uvfed7oD4BrBW4Si-E5DiHFMkwQjBCFK4hMwQYRGIaOUn4LJKIejfg4uhmEDIeSMJxPwouWyUsLIIg-KWWAWWZAWy8cy01reSyXNahxLXWhTVqmpSqGChVDFPMu9MTdC5jKfB2m50kYoHXjMUqRlEQYifwiW0rcqe8qUvgRnrnkbuqufOgXVLDPpIvQsmQoVWhwn-xBHLHFNa9d2jSLHGGe4Ja2_KnEtp5ElxDLMXcKpbZvWwYY5YpuOUkJj20IbTcHNkfvR7z4P3bCvN7tDv_Ura0w4QxBHMfEudHTZfjcMfefqj_71vem_agTr8aH1n4f6DD5mBu_dPnf9L_n_0DeIGm6t</recordid><startdate>20211001</startdate><enddate>20211001</enddate><creator>Bartashevich, E. 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| 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 |
| title | SIMULATION OF THE COMPRESSIBILITY OF ISOSTRUCTURAL HALOGEN CONTAINING CRYSTALS ON MACRO- AND MICROLEVELS |
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