Elucidation of the Off-Center Displaced Mo in Octahedral Coordination in BaMoO.

The detailed crystal structure as well as the heat capacity at low temperature and standard entropy of BaMoO are reported for the first time. High-resolution X-ray and neutron diffraction were employed to reveal the structural features of this compound. BaMoO has a six-coordinated Mo and a strongly negative excess volume with respect to the binary oxides.

A terminal neptunium(V)-mono(oxo) complex.

Neptunium was the first actinide element to be artificially synthesized, yet, compared with its more famous neighbours uranium and plutonium, is less conspicuously studied. Most neptunium chemistry involves the neptunyl di(oxo)-motif, and transuranic compounds with one metal-ligand multiple bond are rare, being found only in extended-structure oxide, fluoride or oxyhalide materials. These combinations stabilize the required high oxidation states, which are otherwise challenging to realize for transuranic ions.

Experimental and Computational Exploration of the NaF-ThF Fuel System: Structure and Thermochemistry.

The structural, thermochemical, and thermophysical properties of the NaF-ThF fuel system were studied with experimental methods and molecular dynamics (MD) simulations. Equilibrium MD (EMD) simulations using the polarizable ion model were performed to calculate the density, molar volume, thermal expansion, mixing enthalpy, heat capacity, and distribution of [ThF] complexes in the (Na,Th)F melt over the full concentration range at various temperatures. The phase equilibria in the 10-50 mol % ThF and 85-95 mol % ThF regions of the NaF-ThF phase diagram were measured using differential scanning calorimetry, as were the mixing enthalpies at 1266 K of (NaF/ThF) = (0.

Temperature Dependence of H Paramagnetic Chemical Shifts in Actinide Complexes, Beyond Bleaney's Theory: The An O -Dipicolinic Acid Complexes (An=Np, Pu) as an Example.

Actinide +VI complexes ( = , and ) with dipicolinic acid derivatives were synthesized and characterized by powder XRD, SQUID magnetometry and NMR spectroscopy. In addition, and complexes were described by first principles CAS based and two-component spin-restricted DFT methods. The analysis of the H paramagnetic NMR chemical shifts for all protons of the ligands according to the X-rays structures shows that the Fermi contact contribution is negligible in agreement with spin density determined by unrestricted DFT.