Expansion of a Schiff-base polypyrrolic macrocycle allows the formation of a binuclear uranyl complex with co-linear uranyl ions and a very short oxo-oxo distance.

The geometries, relative energies and spectroscopic properties of a range of α-isosaccharinate complexes of uranyl(VI) are studied computationally using ground state and time-dependent density functional theory. The effect of pH is accommodated by varying the number of water and hydroxide ligands accompanying isosaccharinate in the equatorial plane of the uranyl unit. For 1 : 1 complexes, the c...

A series of novel hexadentate enterobactin analogues, which contain three catechol chelating moieties attached to different molecular scaffolds with flexible alkyl chain lengths, were prepared. The solution thermodynamic stabilities of the complexes with uranyl, ferric(III), and zinc(II) ions were then investigated. The hexadentate ligands demonstrate effective binding ability to uranyl ion, an...

By controlling the extent of hydrolysis during the self-assembly process of a zwitterionic-based ligand with uranyl cations, we observed a structural evolution from the neutral uranyl-organic framework [(UO2)2(TTTPC)(OH)O(COOH)]·1.5DMF·7H2O (SCU-6) to the first cationic uranyl-organic framework with the formula of [(UO2)(HTTTPC)(OH)]Br·1.5DMF·4H2O (SCU-7). The crystal structures of SCU-6 and SC...

Near real time process monitoring of the uranium content in an aqueous fuel recycling plant is a desired component of an advanced safeguards suite; Ultraviolet– Visible spectroscopy and Time Resolved Laser induced Fluorescence Spectroscopy can contribute to this technology gap. This work presents the observation of the spectroscopic parameters (molar absorptivities, fluorescent response) of the...

Carbonate anion exchange reactions with water in the uranyl-carbonate and calcium-uranyl-carbonate aqueous systems have been investigated using computational methods. Classical molecular dynamics (MD) simulations with the umbrella sampling technique were employed to determine potentials of mean force for the exchange reactions of water and carbonate. The presence of calcium counter-ions is pred...

The complex formation of uranyl ions (UO(2+)2) with poly(methacrylic acid) (PMAA) was investigated by potentiometric, conductometric, UV-visible, luminescence and FTIR spectroscopic, and thermal analysis methods. The stoichiometric ratio at complexation between polymer and uranyl ions was found to be equal to 2 polymer base units per uranyl ion. FTIR spectra of the PMAA-UO(2+)2 complex confirme...

-Well-characterized American Petroleum Institute clay standards, source clays from The Clay Minerals Society, and other secondary minerals were used to determine the effects of U concentration, temperature, and solution composition on U-sorption properties. Uranium concentrations ranged from about 1.00 x 10 -4 M to 4.00 x 10 7 M, temperatures from 5 ~ to 65~ and solution compositions containing...

To improve our understanding of uranium toxicity, the determinants of uranyl affinity in proteins must be better characterized. In this work, we analyzed the contribution of a phosphoryl group on uranium binding affinity in a protein binding site, using the site 1 EF-hand motif of calmodulin. The recombinant domain 1 of calmodulin from A. thaliana was engineered to impair metal binding at site ...