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Insights into Host-Guest Binding in Hydroquinone Clathrates: Single-Crystal X-ray and Neutron Diffraction, and Complementary Computational Studies on the Hydroquinone-CO2Clathrate

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  • Arnaud Grosjean, University of Western Australia
  • ,
  • Peter R. Spackman, University of Western Australia
  • ,
  • Alison J. Edwards, Australian Nuclear Science and Technology Organisation
  • ,
  • Kasper Tolborg
  • ,
  • Emilie S. Vosegaard
  • George A. Koutsantonis, University of Western Australia
  • ,
  • Bo B. Iversen
  • Mark A. Spackman, University of Western Australia

High-resolution 100 K X-ray and neutron single-crystal diffraction data of the non-stoichiometric hydroquinone-CO2 (HQ-CO2) clathrate are combined, with the aim of providing further insight into host-guest binding in hydroquinone clathrates, measuring the electrostatic nature of the cavity formed by the HQ host and, for the first time, estimating the quadrupole moment of the CO2 guest molecule via diffraction techniques. The experimental electron density reveals the cavity in the β-HQ structure to be moderately electronegative and largely featureless, but this does not mean that guest molecules are merely trapped. Calculated binding energies for a series of HQ clathrates reveal strong interactions with the host system and, in the case of CO2, a thermodynamic stability comparable to, or exceeding, that of many molecular cocrystals. The remarkable flexibility of the β-HQ host structure is explored through an analysis of its available clathrate structures at 100 K as well as calculated elastic tensors for crystals of β-HQ and the HQ-CO2 clathrate. Establishing the CO2 quadrupole moment from this analysis of the experimental diffraction data proves challenging, but the sign and estimated range of its magnitude are in agreement with spectroscopic measurements in the gas phase.

TidsskriftCrystal Growth and Design
Sider (fra-til)3477-3486
Antal sider10
StatusUdgivet - jun. 2021

Bibliografisk note

Funding Information:
This research was supported by the Australian Government through the Australian Research Council’s Discovery Projects funding scheme (DP170104816), by the award of neutron beamtime at the Australian Centre for Neutron Scattering (ANSTO Proposal Nos. 758 and 5143), and by the Villum Foundation and the Danish National Research Foundation (DNRF93). This work was also supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. a

Publisher Copyright:
© 2021 American Chemical Society

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