Direct influence of hydrogen-bonding on the reduction potential of a CuII center.

Synthesis of a self-assembled molecular capsule that traps pyridine molecules by a combination of hydrogen bonding and copper(II) coordination.

Molecule and molecular assemblies with cavities of different size and shape to encapsulate guest molecules have been synthesized in view of their potential use as selective hosts for anion sensing, catalysis, selective recognition, and separation of guest molecules.[1] Rebek, Jr. and co-workers recently demonstrated that the binding of a reagent inside a capsular cavity boosts the rate of a Die...

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution

Hydrogen is considered as a unique choice for future world’s resources. The important parameter in the process of hydrogen production is the value of reduction potential for the used catalyst, in direct contact with consumed energy in process. The application of computational methods to design and modify molecular catalysts is highly regarded. This study sought to explore Density Functional...

Crystal structure of catena-poly[di­ammonium [di-μ-oxalato-cuprate(II)]]

The structure of the title compound, {(NH4)2[Cu(C2O4)2]} n , at 100 K has monoclinic (P21/c) symmetry with the CuII atom on an inversion center. The compound has a polymeric structure due to long Cu⋯O inter-actions which create [Cu(C2O4)2] chains along the a axis. The structure also displays inter-molecular N-H⋯O hydrogen bonding, which links these chains into a three-dimensional network.

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid