Energetics of paramagnetic oxide clusters: the Fe(iii) oxyhydroxy Keggin ion

Reversible capping/uncapping of phosphorous-centered Keggin-type polyoxoniobate clusters.

Caps in α-Keggin-type polyoxometalates [PM2Nb12O40](9-) (M: Nb[double bond, length as m-dash]O or V[double bond, length as m-dash]O) can be removed in basic condition to produce uncapped [PNb12O40](15-). Transmetalation or capping occurs from the reaction of [PNb14O42](9-) or [PNb12O40](15-) with either Sb2O3 or V2O5 to form [PSb2Nb12O40](9-) or [PV2Nb12O42](9-), respectively.

Energetics of ion-protein interactions

In keeping with the goals of our laboratory, efforts in this thesis are directed towards improving our understanding, and therefore our ability to calculate, the energetics of protein-ligand interactions. Electrostatic contributions to protein-ligand binding events are poorly understood, and underrepresented in data sets used to parameterize the energetics of protein unfolding and binding. Ther...

Catalytic consequences of composition in polyoxometalate clusters with Keggin structure.

MRI Measurements of Paramagnetic Tracer Ion Diffusion

Molecular diffusion is of fundamental importance in determining the mass transport properties of fluid saturated porous media (1). Measurement of the diffusion coefficient in such a system is a powerful method to probe its microscopic structure (1). We have recently developed a quantitative MRI method to extract the mutual diffusion coefficient of paramagnetic tracers as they penetrate aqueous ...

Paramagnetic resonance study of Nitric Oxide hemoglobin.

The electron paramagnetic resonance absorption of nitric oxide hemoglobin was observed as a possible model system for oxyhemoglobin. The electron paramagnetic resonance spectrum showed three g factors indicating a rhombic symmetry around the paramagnetic center. By use of 15N0, the unpaired electron was found very little associated with NO nitrogen, in contrast to what has been customarily assu...