Photoelectron spectroscopy combined with the liquid microjet technique enables the direct probing of the electronic structure of aqueous solutions. We report measured and calculated lowest vertical electron binding energies of aqueous alkali cations and halide anions. In some cases, ejection from deeper electronic levels of the solute could be observed. Electron binding energies of a given aque...

Naturally occurring amino acids were identified as efficient co-catalysts for the alkali metal halide-mediated synthesis of cyclic carbonates from carbon dioxide and epoxides under mild, solvent free reaction conditions. The binary system of histidine/potassium iodide gave an appreciable turnover number of 535 for propylene oxide in 3 h. Detailed studies evaluating a variety of amino acids reve...

The alkaline earth oxides have the same crystal structure as the alkali halides and consequently defects with electronic states and symmetry properties analogous with the M-and R-centers are observed after neutron irradiation. The divalent nature of the host lattice also offers additional potential for electron trapping : in this respect the R-like centres have been especially interesting. The ...

The chemical bond overlap properties were obtained for alkali halides NaY (Y = F, Cl, Br), alkaline-earth chalcogenides MX (M = Ca, Mg and X = O, S, Se) and alkali and alkali-earth metals (Li, Na, and Mg) in diatomic and solid-state systems using an embedding approach based on the frozen density functional theory to simulate the crystalline effects. The computational protocol established provid...

Within the context of the total electron density distribution, a well-defined set of radii known as bonded radii can be derived by measuring, along the bond path, the distance between the center of an atom and the point of minimum electron density. As the properties of a crystal, including its total energy, are determined by its electron density distribution, such radii provide an objective mea...