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Nat Commun. 2018 Feb 2;9(1):481. doi: 10.1038/s41467-018-02931-8.

Geometric isotope effect of deuteration in a hydrogen-bonded host-guest crystal.

Author information

1
Ordered Matter Science Research Center and Jiangsu Key Laboratory for Science and Applications of Molecular Ferroelectrics, Southeast University, 211189, Nanjing, China.
2
Department of Physics & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Materials Science, East China Normal University, North Zhongshan Road 3663, 200062, Shanghai, China.
3
Department of Physics & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Materials Science, East China Normal University, North Zhongshan Road 3663, 200062, Shanghai, China. yfyao@phy.ecnu.edu.cn.
4
NYU-ECNU Institute of Physics at NYU Shanghai, 3663 Zhongshan Road North, 200062, Shanghai, China. yfyao@phy.ecnu.edu.cn.
5
Ordered Matter Science Research Center and Jiangsu Key Laboratory for Science and Applications of Molecular Ferroelectrics, Southeast University, 211189, Nanjing, China. zhangwen@seu.edu.cn.

Abstract

Deuteration of a hydrogen bond by replacing protium (H) with deuterium (D) can cause geometric changes in the hydrogen bond, known as the geometric H/D isotope effect (GIE). Understanding the GIEs on global structures and bulk properties is of great importance to study structure-property relationships of hydrogen-bonded systems. Here, we report a hydrogen-bonded host-guest crystal, imidazolium hydrogen terephthalate, that exemplifies striking GIEs on its hydrogen bonds, phases, and bulk dielectric transition property. Upon deuteration, the donor-acceptor distance in the O-H···O hydrogen bonds in the host structure is found to increase, which results in a change in the global hydrogen-bonded supramolecular structure and the emergence of a new phase (i.e., isotopic polymorphism). Consequently, the dynamics of the confined guest, which depend on the internal pressure exerted by the host framework, are substantially altered, showing a downward shift of the dielectric switching temperature.

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