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• W2317155256 abstract "In the β-hydroquinone (β-HQ)–Xe crystal, the Xe guest is placed between two hexagonal rings of coupled [···O–H···O−]6 H-bonds. This clathrate is treated as the model for monitoring the H-bonding system with the Xe participation. Three kinds of isotope effects due to the H/D substitution in the [···O–H···O−]6 bonds are considered: (i) structural changes in the clathrate (X-ray diffraction), (ii) variations of 129Xe NMR signal of the guest (CP MAS), and (iii) variations of selected vibrations of the host (IR). This study predicts subtle inclination of every other hydroxyl group of the [···O–H···O−]6 rings into the Xe atom and formation of six Xe···H–O pairs in every cage, the frequency shift of the γOH mode due to these contacts, −ΔγOH(Xe···H) > 74 cm–1, as well as the enthalpy formation, −ΔH(Xe···H) > 6–8 kJ mol–1. Our IR results reveal a tendency of the Xe atom to form the H-bond-like network inside its cage and much weaker Xe···D–O interactions in the H/D substituted crystal. The 129Xe NMR results do not reflect this kind of interactions due to averaging of the 129Xe shielding phenomena, probably. We also predict elongation of the O···O distances due to the β-HQ–Xe crystal heating and the Xe escape." @default.
• W2317155256 created "2016-06-24" @default.
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• W2317155256 date "2012-03-16" @default.
• W2317155256 modified "2023-09-25" @default.
• W2317155256 title "Participation of Xenon Guest in Hydrogen Bond Network of β-Hydroquinone Crystal" @default.
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• W2317155256 doi "https://doi.org/10.1021/jp210670k" @default.
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