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An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage.


ABSTRACT: Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid-solid phase transitions, but with structural and dynamical signatures that map onto known regions of water's phase diagram. Using terahertz (THz) absorption spectroscopy and ab initio molecular dynamics, we have investigated the ambient water confined in a supramolecular tetrahedral assembly, and determined that a dynamically distinct network of 9 ± 1 water molecules is present within the nanocavity of the host. The low-frequency absorption spectrum and theoretical analysis of the water in the Ga4L6 12- host demonstrate that the structure and dynamics of the encapsulated droplet is distinct from any known phase of water. A further inference is that the release of the highly unusual encapsulated water droplet creates a strong thermodynamic driver for the high-affinity binding of guests in aqueous solution for the Ga4L6 12- supramolecular construct.

SUBMITTER: Sebastiani F 

PROVIDER: S-EPMC7777103 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage.

Sebastiani Federico F   Bender Trandon A TA   Pezzotti Simone S   Li Wan-Lu WL   Schwaab Gerhard G   Bergman Robert G RG   Raymond Kenneth N KN   Toste F Dean FD   Head-Gordon Teresa T   Havenith Martina M  

Proceedings of the National Academy of Sciences of the United States of America 20201214 52


Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice formation and liquid-solid phase transitions, but with structural and dynamical signatures that map onto known regions of water's phase diagram. Using terahertz (THz) absorption spectroscopy and ab initio molecular dynamics, we have investigated the ambient water confined in a supramolecular tetrahedral assembly, and determined that a dynamically distinct network of 9 ± 1 water molecules is present within the nan  ...[more]

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