Water adsorption in porous materials is important for many applications such as dehumidification, thermal batteries, and delivery of drinking water in remote areas. In this study, we have identified three criteria for achieving high performing porous materials for water adsorption. These criteria deal with condensation pressure of water in the pores, uptake capacity, and recyclability and water stability of the material. In search of an excellently performing porous material, we have studied and compared the water adsorption properties of 23 materials, 20 of which are metal–organic frameworks (MOFs). Among the MOFs are 10 zirconium(IV) MOFs with a subset of these, MOF-801-SC (single crystal form), −802, −805, −806, −808, −812, and −841 reported for the first time. MOF-801-P (microcrystalline powder form) was reported earlier and studied here for its water adsorption properties. MOF-812 was only made and structurally characterized but not examined for water adsorption because it is a byproduct of MOF-841 s...

/pdf/water-adsorption-in-porous-metal-organic-frameworks-and-2dkmq82zsl.pdf

Water Adsorption in Porous Metal–Organic Frameworks and Related Materials

Noncovalent interactions: a challenge for experiment and theory

Water is of fundamental importance for human life and plays an important role in many biological and chemical systems. Although water is the most abundant compound on earth, it is definitely not a simple liquid. It possesses strongly polar hydrogen bonds which are responsible for a striking set of anomalous physical and chemical properties. For more than a century the combined importance and peculiarity of water inspired scientists to construct conceptual models, which in themselves reproduce the observed behavior of the liquid. The exploration of structural and binding properties of small water complexes provides a key for understanding bulk water in its liquid and solid phase and for understanding solvation phenomena. Modern ab initio quantum chemistry methods and high-resolution spectroscopy methods have been extremely successful in describing such structures. Cluster models for liquid water try to mimic the transition from these clusters to bulk water. The important question is: What cluster properties are required to describe liquid-phase behavior?

Water: From Clusters to the Bulk

Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies

Extensive terahertz laser vibration-rotation-tunneling spectra and mid-IR laser spectra have been compiled for several isotopomers of small (dimer through hexamer) water clusters These data, in conjunction with new theoretical advances, quantify the structures, force fields, dipole moments, and hydrogen bond rearrangement dynamics in these clusters This new information permits us to systematically untangle the intricacies associated with cooperative hydrogen bonding and promises to lead to a more complete molecular description of the liquid and solid phases of water, including an accurate universal force field

/pdf/water-clusters-untangling-the-mysteries-of-the-liquid-one-1b5uj00qz0.pdf

Water clusters: Untangling the mysteries of the liquid, one molecule at a time

Resonant two-photon ionization, ultraviolet hole-burning, and resonant ion-dip infrared (RIDIR) spectroscopy were used to assign and characterize the hydrogen-bonding topology of two conformers of the benzene-(water) 8 cluster. In both clusters, the eight water molecules form a hydrogen-bonded cube to which benzene is surface-attached. Comparison of the RIDIR spectra with density functional theory calculations is used to assign the two (water) 8 structures in benzene-(water) 8 as cubic octamers of D 2 d and S 4 symmetry, which differ in the configuration of the hydrogen bonds within the cube. OH stretch vibrational fundamentals near 3550 wave numbers provide unique spectral signatures for these “molecular ice cubes.”

https://science.sciencemag.org/content/sci/276/5319/1678.full.pdf

Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8

The techniques of resonant two-photon ionization (R2PI), UV–UV (ultraviolet) hole-burning, and resonant ion-dip infrared (RIDIR) spectroscopies have been employed along with density functional theory (DFT) calculations to assign and characterize the hydrogen-bonding topologies of two isomers each of the benzene-(water)8 and (benzene)2(water)8 gas-phase clusters The BW8 isomers (B=benzene, W=water) have R2PI spectra which are nearly identical to one another, but shifted by about 5 cm−1 from one another This difference is sufficient to enable interference-free RIDIR spectra to be recorded As with smaller BWn clusters, the BW8 clusters fragment following photoionization by loss of either one or two water molecules The OH stretch IR spectra of the two BW8 isomers bear a close resemblance to one another, but differ most noticeably in the double-donor OH stretch transitions near 3550 cm−1 Comparison to DFT calculated minimum energy structures, vibrational frequencies, and infrared intensities leads to an assignment of the H-bonding topology of the BW8 isomers as nominally cubic water octamers of S4 and D2d symmetry surface attached to benzene through a π H-bond A series of arguments based on the R2PI and hole-burning spectra leads to an assignment of additional features in the R2PI spectra to two isomers of B2W8 The OH stretch RIDIR spectra of these isomers show them to be the corresponding S4 and D2d analogs of B2W8 in which the benzene molecules each form a π H-bond with a different dangling OH group on the W8 sub-cluster © 1998 American Institute of Physics

Resonant Ion-Dip Infrared Spectroscopy of the S[Sub 4] and D[Sub 2d] Water Octamers in Benzene-(Water)[Sub 8] and Benzene[Sub 2]-(Water)[Sub 8]

The possibility that the (H2O)8 cluster has a fully charged-separated local minimum with H3O+ and OH- ions alternating around the corners of a cube is investigated theoretically. The calculations do locate such a species, lying only 1·3 eV above the un-ionized global minimum structure. However, the barrier for rearrangement to the un-ionized species is very small.

On the possible existence of a charge-separated (H3O+)4 (OH-)4 form of (H2O)8

The techniques of resonant two-photon ionization (R2PI), UV–UV (ultraviolet) hole-burning, and resonant ion-dip infrared (RIDIR) spectroscopies have been employed along with density functional theory (DFT) calculations to assign and characterize the hydrogen-bonding topologies of two isomers each of the benzene-(water)8 and (benzene)2(water)8 gas-phase clusters The BW8 isomers (B=benzene, W=water) have R2PI spectra which are nearly identical to one another, but shifted by about 5 cm−1 from one another This difference is sufficient to enable interference-free RIDIR spectra to be recorded As with smaller BWn clusters, the BW8 clusters fragment following photoionization by loss of either one or two water molecules The OH stretch IR spectra of the two BW8 isomers bear a close resemblance to one another, but differ most noticeably in the double-donor OH stretch transitions near 3550 cm−1 Comparison to DFT calculated minimum energy structures, vibrational frequencies, and infrared intensities leads to an assignment of the H-bonding topology of the BW8 isomers as nominally cubic water octamers of S4 and D2d symmetry surface attached to benzene through a π H-bond A series of arguments based on the R2PI and hole-burning spectra leads to an assignment of additional features in the R2PI spectra to two isomers of B2W8 The OH stretch RIDIR spectra of these isomers show them to be the corresponding S4 and D2d analogs of B2W8 in which the benzene molecules each form a π H-bond with a different dangling OH group on the W8 sub-cluster

Resonant ion-dip infrared spectroscopy of the S4 and D2d water octamers in benzene-(water)8 and benzene2-(water)8

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Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8

Resonant Ion-Dip Infrared Spectroscopy of the S[Sub 4] and D[Sub 2d] Water Octamers in Benzene-(Water)[Sub 8] and Benzene[Sub 2]-(Water)[Sub 8]

On the possible existence of a charge-separated (H3O+)4 (OH-)4 form of (H2O)8

Resonant ion-dip infrared spectroscopy of the S4 and D2d water octamers in benzene-(water)8 and benzene2-(water)8