Structural independence of hydrogen-bond symmetrisation dynamics at extreme pressure conditions

Thomas Meier (), Florian Trybel, Saiana Khandarkhaeva, Dominique Laniel, Takayuki Ishii, Alena Aslandukova, Natalia Dubrovinskaia and Leonid Dubrovinsky
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Thomas Meier: Center for High Pressure Science and Technology Advance Research
Florian Trybel: Linköping University
Saiana Khandarkhaeva: Bayerisches Geoinstitut, University of Bayreuth
Dominique Laniel: Edinburgh Univeristy
Takayuki Ishii: Center for High Pressure Science and Technology Advance Research
Alena Aslandukova: Bayerisches Geoinstitut, University of Bayreuth
Natalia Dubrovinskaia: Linköping University
Leonid Dubrovinsky: Bayerisches Geoinstitut, University of Bayreuth

Nature Communications, 2022, vol. 13, issue 1, 1-8

Abstract: Abstract The experimental study of hydrogen-bonds and their symmetrization under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond symmetrization has been addressed in terms of either nuclear quantum effects, spin crossovers or direct structural transitions; often leading to contradictory interpretations when combined. Here, we present high-resolution in-situ 1H-NMR experiments in diamond anvil cells investigating a range of systems containing linear O-H ⋯ O units at pressure ranges of up to 90 GPa covering their respective H-bond symmetrization. We found pronounced minima in the pressure dependence of the NMR resonance line-widths associated with a maximum in hydrogen mobility, precursor to a localisation of hydrogen atoms. These minima, independent of the chemical environment of the O-H ⋯ O unit, can be found in a narrow range of oxygen oxygen distances between 2.44 and 2.45 Å, leading to an average critical oxygen-oxygen distance of $${\bar{r}}_{{{{{{{{\rm{OO}}}}}}}}}^{{{{{{{{\rm{crit}}}}}}}}}=2.443(1)$$ r ¯ OO crit = 2.443 ( 1 ) Å.

Date: 2022
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DOI: 10.1038/s41467-022-30662-4

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