The title compound is a hydrated salt, 1,4-diazoniabicyclo[2.2.2]octane-N-[(hydroxyphosphinato)methyl]iminiodiacetate-water (1/1/1.5), C(6)H(14)N(2)(2+).C(5)H(8)NO(7)P(2-).1.5H(2)O, in which one of the water molecules lies across a twofold rotation axis in space group P2/n. The ionic components are linked into sheets by a combination of a three-centre N-H...(O)(2) hydrogen bond and two-centre O-H...O and N-H...O hydrogen bonds, and these sheets are pairwise linked by the water molecules into bilayers, by means of further O-H...O hydrogen bonds.
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http://dx.doi.org/10.1107/s0108270102010648 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
State Key Laboratory of Advanced Chemical Power Sources (Chongqing University), Chongqing 400044, China.
Investigating how the size of carbon support pores influences the three-phase interface of platinum (Pt) particles in fuel cells is essential for enhancing catalyst utilization. This study employed molecular dynamics simulations and density functional theory calculation to examine the effects of mesoporous carbon support size, specifically its pore diameter, on Nafion ionomer distribution, as well as on proton and gas/liquid transport channels, and the utilization of Pt active sites. The findings show that when Pt particles are located within the pores of carbon support (Pt/PC), there is a significant enhancement in the spatial distribution of Nafion ionomer, along with a reduction in encapsulation around the Pt particles, compared to when Pt particles are positioned on the surface or in excessively large pores of the carbon support.
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
National High Magnetic Field Laboratory Geochemistry Group and Department of Earth, Ocean, and Atmospheric Science, Florida State University, Tallahassee, Florida 32306, United States.
Intensification of wastewater treatment residual (i.e., biosolid) applications to watersheds can alter the amount and composition of organic matter (OM) mobilized into waterways.
View Article and Find Full Text PDFSoft Matter
January 2025
Department of Physics, Central University of Karnataka, Kadaganchi, Kalaburagi, Karnataka-585367, India.
The isomerization kinetics of a liquid crystalline azobenzene dimer, comprising cyanoazobenzene and naphthalene (NAZ6), were investigated at the air-water interface. The Langmuir monolayers of NAZ6 in both its and states were analyzed using surface manometry techniques. The results revealed that NAZ6 molecules in the -state displayed the coexistence of a disordered liquid-expanded phase and an ordered liquid-condensed phase, whereas no such phase transition was observed in the -state.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
The Effective Fragment Potential (EFP) method, a polarizable quantum mechanics-based force field for describing non-covalent interactions, is utilized to calculate protein-ligand interactions in seven inactive cyclin-dependent kinase 2-ligand complexes, employing structural data from molecular dynamics simulations to assess dynamic and solvent effects. Our results reveal high correlations between experimental binding affinities and EFP interaction energies across all the structural data considered. Using representative structures found by clustering analysis and excluding water molecules yields the highest correlation (R2 of 0.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Nature and Environment, Faculty of Liberal Arts, The Open University of Japan, Chiba 261-8586, Japan.
In this work, we study the plexciton in the far-ultraviolet region formed between indium nanoclusters and water molecules. The indium clusters are fabricated on graphene under ultrahigh vacuum conditions and show a strong localized surface plasmon polariton (LSP) absorption band at 6-7 eV. Adsorption of water molecules onto the clusters at 115 K induces a band splitting larger than 1 eV, indicating a strong coupling between the LSP and water 4a ← 1b transition.
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