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Pyramidal inversion in the solid state
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DOI：10.1039/d4qi01021c.png)
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Abstract
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Pyramidal inversion is a stereochemical phenomenon that describes the interconversion between two equivalent pyramidal configurations of the same chemical species. Using the IO3 molecule as a prototypical trigonal pyramidal unit, pyramidal inversion has been observed in the solid state by applying hydrostatic pressure to crystals of barium di-iodate monohydrate, Ba(IO3)2H2O, without chemical reaction or the introduction/elimination of guest molecules. The pyramidal inversion was identified by high-pressure single-crystal synchrotron X-ray diffraction from the appearance of charge density on the unoccupied side of the IO3 pyramid at pressures above 5 GPa. The percentage of inverted pyramids increases with pressure, from 2.5% at 5.10(5) GPa to 17.5% at 14.84(5) GPa. The energetic competition between the original and inverted IO3 pyramids as a function of pressure is investigated by density functional theory calculations, finding the two configurations to be very close in energy. Factors contributing to the observation of pyramidal inversion in barium iodate monohydrate are discussed and it is suggested that hydrogen bonding due to the presence of water may play a significant role. For the first time, the stereochemical phenomenon of pyramid inversion was observed in the solid state, solely driven by applying external pressure.
Keywords:
BARIUM CHLORATE MONOHYDRATE
NEUTRON-DIFFRACTION
CRYSTAL-STRUCTURE
WATER-MOLECULES
IODATE
BOND
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