Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 62, Issue 10, Pages 1607-1620Publisher
PLEIADES PUBLISHING INC
DOI: 10.1134/S0022476621100164
Keywords
Young's modulus; hydrostatic compression of crystals; quantum electron pressure; indicator of quantum pressure focusing; halogen bonds; pnictogen bonding
Funding
- RFBR [20-03-00240]
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Simulation results for isostructural dihalogenide, hexahalogenbenzene, and halogenotrinitromethane crystals under external hydrostatic compression are analyzed. It is found that halogen bonds are more sensitive to external compression than typical Van der Waals interactions of halogens.
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.
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