Deprotonation of water in the presence of carboxylate and magnesium ions

Article Abstract:

A study was conducted to analyze the influence of a metal ion-bound carboxylate group on the acidity of a water molecule bound to the same cation. Ab initio molecular orbital computations were used in the analysis. Experimental results indicated that metal ion binds oxygen atoms in as near an octahedral manner. Findings also showed that the energy needed to deprotonate one of the magnesium-bound water molecules in a gas-phase was only about 40% of that required to deprotonate an isolated water molecule.

Metal ions

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The dehydration step in the enzyme-coenzyme-B12 catalyzed diol dehydrase reaction of 1,2-dihydroxyethane utilizing a hydrogen-bonded carboxylic acid group as an additional cofactor: a computational study

Article Abstract:

An investigation of the different steps for the diol dehydrase reaction mechanism has been conducted using density functional theory calculations. The reaction is characterized by a carboxylic acid group of an amino acid residue located at the active site of the enzyme that acts as an additional cofactor. The results indicate that two-point attachment of the substrate to the enzyme occurs prior to the hydrogen atom transfer that, in turn, signals the beginning of the dehydration process.

Usage, Numerical analysis, Hydrogen bonding, Hydrogen bonds, Dehydrogenation

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Theoretical studies of solid-liquid interfaces: molecular interactions at the MgO(001)-water interface

Article Abstract:

A study was conducted to analyze adsorption of molecular water on MgO(001) surface and its interface with water using a new computational and theoretical technique called combined embedded cluster at the interface with liquid approach (CECILIA). The method represens interactions of the surface active site with the crystal lattice. Experimental results indicated the effectiveness of CECILIA in studying chemical processes at solid-liquid interfaces.

Liquids, Adsorption, Solids

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