In a theoretical study of a "defect perovskite" structure of stoichiometry AeTiO(2) (AE = alkaline earth metal, Be, Mg, Ca, Sr, and Ba), we find substantial Ti-Ti bonding tuned by the size of the Ae(2+) cation. The bonding is one-dimensional, partially sigma, partially pi. These formal d(2) systems are expected to be nonmagnetic and metallic. A competing (for same Ae) structural alternative, an...

Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that ori...

Investigating the release characteristics of alkali and alkaline earth metallic species (AAEMs) is of potential interest because of AAEM's possible useful service as catalysts in biomass thermal conversion. In this study, three kinds of typical Chinese biomass were selected to pyrolyse and their chars were subsequently steam gasified in a designed quartz fixed-bed reactor to investigate the rel...

The synthesis and spectroscopic investigation of aza-crown ethers with anthraquinoneand 1-aminoanthraquinone-functionalized side chains are described. Cation-induced shifts in the UV/VIS absorption spectra of the ligands dissolved in propylene carbonate are observed only for Li+ among the alkali metal ions and for Mg2+ among the alkaline earth metal ions as well as for Ag+ and T1+. Only hypsoch...

The interactions of phenazino-crown ether ligands with alkali, alkaline earth and selected toxic species were investigated using density functional theory modelling by employing B3PW91/6-311G ++ (d, p) level of theory. The complex stability was analysed in terms of binding energies, perturbation energies, position of highest molecular orbital and energy gap values. In general, the complexes for...

alkali and alkaline earth metals hydrogen sulfate catalyzed the one-pot three component condensation reactions of aldehydes, 1,3-dicarbonyl compounds and urea or thiourea under solvent-free conditions leading to 3,4-dihydropyrimidin-2(1h)-ones in high yields at 80 °c. our results showed that biginelli reaction not only is ph dependent, but the cation of catalyst plays an important role.

Diazacrown ethers having two carbodithioate groups were synthesized, and their spectrophotometric properties were studied. Diammonium 1,4,10,13-tetraoxa-7,16-diazacycrooctadecane-N,N'-bis(carbodithioate) (DA18CC) and ammonium 1,4,10-trioxa-7,13-diazacycropentadecane-N,N'-bis(carbodithioate) (DA15CC) reacted with most heavy-metal ions through their two carbodithioate groups, and also reacted wit...