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Ultrafast Water H-Bond Rearrangement in a Metal-Organic Framework Probed by Femtosecond Time-Resolved Infrared Spectroscopy.

Mason L ValentineGuoxin YinJulius Jacob OppenheimMircea DincǎWei Xiong
Published in: Journal of the American Chemical Society (2023)
We investigated the water H-bond network and its dynamics in Ni 2 Cl 2 BTDD, a prototypical MOF for atmospheric water harvesting, using linear and ultrafast IR spectroscopy. Utilizing isotopic labeling and infrared spectroscopy, we found that water forms an extensive H-bonding network in Ni 2 Cl 2 BTDD. Further investigation with ultrafast spectroscopy revealed that water can reorient in a confined cone up to ∼50° within 1.3 ps. This large angle reorientation indicates H-bond rearrangement, similar to bulk water. Thus, although the water H-bond network is confined in Ni 2 Cl 2 BTDD, different from other confined systems, H-bond rearrangement is not hindered. The picosecond H-bond rearrangement in Ni 2 Cl 2 BTDD corroborates its reversibility with minimal hysteresis in water sorption.
Keyphrases
  • metal organic framework
  • transition metal
  • high resolution
  • molecular dynamics simulations
  • anaerobic digestion
  • quantum dots