Using previous results for the equilibrium geometries of stoichiometric (Al2O3)n clusters as models for non ideal alumina surfaces, we obtain, from ab-initio total energy LCAO calculations, the corresponding relaxed structures of the complexes H2O–(Al2O3)n with n ≤ 7. Depending on the initial position of the water molecule relative to the cluster site, the complex evolves to different equilibri...

BACKGROUND The reliable method for determination of identity and radiochemical purity (RCP) is of great importance in radiopharmaceutical development. This is especially relevant when more than one form of radiometal/ligand complex can be formed during radiolabelling, such as complexes of 99mTc or 188Re with meso-2,3-dimercaptosuccinic acid (DMSA), where depending on the pH, metal can occur eit...

Spectroscopy and predissociation dynamics of (H2O)2 and Ar-H2O are investigated with vibrationally mediated dissociation (VMD) techniques, wherein upsilon(OH) = 2 overtones of the complexes are selectively prepared with direct infrared pumping, followed by 193 nm photolysis of the excited H2O molecules. As a function of relative laser timing, the photolysis breaks H2O into OH and H fragments ei...

Complex formation between [Pd(H2O)4](2+) and oxalate (ox = C2O4(2-)) has been studied spectrophoto-metrically in aqueous solution at variable temperature, ionic strength and pH. Thermodynamic parameters at 298.2 K and 1.00 mol dm(-3) HClO4 ionic medium for the complex formation [Pd(H2O)4](2+) + H2ox ⇄ [Pd(H2O)2(ox)] + 2H3O(+) with equilibrium constant K1,H (in mol dm(-3)) are log10K1,H = 3.38 ±...

Cadmium (Cd) isotopes are an important tool to better understand the inorganic and organic geochemistry of Cd. Organic ligands play a key role control toxicity mobility Cd in living organisms also terrestrial aquatic environments. Therefore, knowledge equilibrium isotope fractionation with is crucial further advance source process tracing field biogeochemistry. In this study, we calculated redu...

Two tetranuclear [Zn4Cl2(ClQ)6]·2DMF (1) and [Zn4Cl2(ClQ)6(H2O)2]·4DMF (2), as well three dinuclear [Zn2(ClQ)3(HClQ)3]I3 (3), [Zn2(dClQ)2(H2O)6(SO4)] (4) [Zn2(dBrQ)2(H2O)6(SO4)] (5), complexes (HClQ = 5-chloro-8-hydroxyquinoline, HdClQ 5,7-dichloro-8-hydroxyquinoline HdBrQ 5,7-dibromo-8-hydroxyquinoline) were prepared possible anticancer or antimicrobial agents characterized by IR spectroscopy,...

Copper(II) complexes with 2,3,4-trimethoxybenzoic acid (H234-tmbz) and 2,4,6-trimethoxybenzoic (H246-tmbz), [Cu2(234-tmbz)4(H2O)2] (6) [Cu(246-tmbz)2(µ-H2O)2(H2O)2]n (7), were synthesized characterized by elemental analysis, infrared UV-vis spectra temperature dependence of magnetic susceptibilities (1.9–300 K). The X-ray crystal structures revealed that the former 6 is a dinuclear cluster havi...

Dinuclear cobalt-1,10-phenanthroline (1) and 2,2'-bipyridine (2) complexes bridged by 1,8-bis(2,2':6',2''-terpyrid-4'-yl)anthracene (btpyan) were prepared. Both of the complexes selectively catalysed the electrochemical four-electron reduction of dioxygen to H2O without the generation of H2O2 as a two-electron reduction product.

Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes BeF2, BeF3–1, BeF4–2 with n H2O molecules, n = 1–6. For each ...