PubMed · 14253149
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R B THOMPSON, R L WARRINGTON, W N BELL. 1965. PHYSIOLOGIC DIFFERENCES IN HEMOGLOBIN VARIANTS.. https://doi.org/10.1152/ajplegacy.1965.208.1.198
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The metal coordination and spin state of the Fe(III) center in nitrile hydratase (NHase) has stimulated the synthesis of model complexes in efforts to understand the reactivity and spectroscopic properties of the enzyme. We report density functional theory (DFT) calculations on a number of Fe(III) complexes that have been prepared as models of the NHase metal center, together with others having similar ligands but different ground state spin multiplicities. Our results suggest that a DFT description of specific spin configurations in these systems does not suffer from significant amounts of spin contamination. In particular, B3LYP calculations not only reproduce the observed spin state preferences of these Fe(III) complexes but also predict spin-dependent structural properties consistent with those expected on the basis of ligand field models. An analysis of the natural bond orbital (NBO) transformation of the Kohn-Sham wave functions has enabled quantitation of the overall contribution to covalency of ligand-to-metal sigma-donation and pi-donation, and metal-to-ligand pi-back-bonding in these Fe(III) complexes at their BLYP-optimized geometries. Although sulfur ligands are the primary source of covalency in the Fe(III) complexes, our quantitative analysis suggests that hyperbonding between metal-bound nitrogens and an Fe-S bond represents a mechanism by which Fe-N covalency may arise. These studies establish the computational methodology for future theoretical investigations of the NHase Fe(III) center.
The goal of this work was to study the effect of storage time on the functional properties of glutenin films plasticized with selected hydrophilic low molecular weight compounds: glycerol (GL), triethanolamine (TEA), and sorbitol (S). Glutenins were extracted from wheat gluten, and films were cast from film-forming solutions. The glutenin-based films were homogeneous, flexible, translucent, and easy to handle. Films were stored in an environmental chamber at 50 +/- 5% realtive humidity and 23 +/- 2 degrees C. Optical, mechanical, and water vapor permeability properties were monitored at regular intervals for 16 weeks. Films plasticized with GL and TEA had similar mechanical and water vapor barrier properties during the first few days of fabrication. Films plasticized with S were stronger, with better water vapor barrier properties. Mechanical and water vapor permeability properties of films plasticized with GL changed dramatically over time, whereas the properties of films plasticized with TEA and S remained stable during storage. Color properties of films plasticized with GL, TEA, and S did not change within the time period studied.
Stable segregation patterns are shown to form in V-blenders over a wide range of vessel capacities, fill levels, and rotation rates. Slight changes in either rotation rate or fill level induce changes in pattern formation. Trajectory segregation in two regions of the flow, accumulating over many flow periods, drives segregation pattern formation. Scaling criteria derived to relate particle velocities to vessel size and rotation rate in rotating cylinders successfully predict the rotation rate for the transition between patterns across V-blenders of 0.8-26.5 quart total capacity. This agreement suggests that pattern formation is governed by the magnitude of particle velocities. Regardless of vessel size, when particle velocities at specific regions of the blender are below a certain value, one particular pattern appears, and when they increase beyond that speed (i.e. by changing the rotation rate or the vessel size), a different pattern emerges. A scaling relation between segregation pattern formation and blender fill level was not identified because the complex flow patterns in the V-blender (the length of the flowing layer and the mixture center of mass relative to the blender are constantly oscillating) preclude the determination of a relationship between blender fill level and particle velocities.