Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites.

ABSTRACT: Water in confinement exhibits properties significantly different from bulk water due to frustration in the hydrogen-bond network induced by interactions with the substrate. Here, we combine infrared spectroscopy and many-body molecular dynamics simulations to probe the structure and dynamics of confined water as a function of relative humidity within a metal-organic framework containing cylindrical pores lined with ordered cobalt open coordination sites. Building upon the agreement between experimental and theoretical spectra, we demonstrate that water at low relative humidity binds initially to open metal sites and subsequently forms disconnected one-dimensional chains of hydrogen-bonded water molecules bridging between cobalt atoms. With increasing relative humidity, these water chains n

SUBMITTER: Rieth AJ 

PROVIDER: S-EPMC6802106 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature