Density functional theory is employed to investigate uranyl dihydroxide, UO2(OH)2, isomerization reaction energy barriers, including those occurring via proton shuttles. The ground-state structure of a uranyl dihydroxide complex containing a uranyl moiety with a near 90 degrees O=U=O bond angle is reported for the first time. Furthermore, we predict the vibrational spectra of these compounds. S...

Introduction: Recently depleted uranium is being widely used as anti-armour ammunition and at very high temperature, results in information of an aerosol of very small uranium oxide particles, which may be inhaled. It is alleged that these particles represent a new battlefield hazard because of the chemical toxicology and/or radioactivity. Method & materials: Male Wistar strain albino rats ...

Uranyl complexes of a bis(methylterephthalamide) ligand (LH(4)) have been synthesized and characterized by X-ray crystallography. The structure is an unexpected [Me(4)N](8)[L(UO(2))](4) tetramer, formed via coordination of the two MeTAM units of L to two uranyl moieties. Addition of KOH to the tetramer gave the corresponding monomeric uranyl methoxide species [Me(4)N]K(2)[LUO(2)(OMe)].

The hydrolysis of uranyl-, Nd- and Ce-cations, induced by thermal decomposition urea was investigated the impact content experiment temperature on reaction kinetics evaluated. Uranyl precipitated as ammonium diuranate (ADU) with varying stoichiometry. Nd(III) Ce(III) showed comparable pH evolutions lanthanide carbonate hydroxide (LnCO3OH) products were identified, whereas Ce(IV) hydrolysed at l...

Reactions between the uranyl(VI) Pacman complex [(UO2)(py)(H2L)] of the Schiff-base polypyrrolic macrocycle L and Tebbe's reagent or DIBAL result in the first selective reductive functionalisation of the uranyl oxo by Al to form [(py)(R2AlOUO)(py)(H2L)] (R = Me or (i)Bu). The clean displacement of the oxo-coordinated Al(III) by Group 1 cations has enabled the development of a one-pot, DIBAL-cat...

The polyphosphate kinase gene from Pseudomonas aeruginosa was overexpressed in its native host, resulting in the accumulation of 100 times the polyphosphate seen with control strains. Degradation of this polyphosphate was induced by carbon starvation conditions, resulting in phosphate release into the medium. The mechanism of polyphosphate degradation is not clearly understood, but it appears t...

The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have been performed to generate pair potentials between uranyl and water. The quantum chemically determined energies have been used to fit parameters in a polarizable force field with an added charge transfer term. ...

The uranyl amide [{Li(DME)}(2)Cl][Li(DME)][UO(2)(NC(5)H(10))(3)](2) has been synthesised and structurally characterised. Its stability is attributed to the saturation of the uranyl coordination sphere by "ate" complex formation.

Most protein purification procedures include an affinity tag fused to either the N or C-terminal end of the protein of interest as well as a procedure for tag removal. Tag removal is not straightforward and especially tag removal from the C-terminal end is a challenge due to the characteristics of enzymes available for this purpose. In the present study, we demonstrate the utility of the divale...

Uranyl complexes of rigid aromatic carboxylates were synthesized and their solid-state structures characterized by X-ray crystallography. The new ligands create cavities lined with endohedral functions to encapsulate the uranyl ion.