Materials Literature
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Three bis-axially ligated complexes of iron(III) octaethyltetraphenylporphyrin, (OETPP)Fe(III), have been prepared, which are low-spin complexes, each with two axial nitrogen-donor ligands (N-methylimidazole (N-MeIm), 4-(dimethylamino)pyridine (4-NMe(2)Py), and 2-methylimidazole (2-MeImH)). The crystal and molecular s…
Time-dependent density-functional theory (TDDFT) excitation energies are calculated for ${\mathrm{Zn}}_{i}{\mathrm{S}}_{i}$ global minima clusters, $i=1--9.$ The geometry of the global minima is ringlike for $i=1--5$ and three-dimensional (3D) spheroidlike for $i=6--9.$ In general, the calculated excitations happen fr…
Competitive binding of metal ions and protons to polyelectrolytes and the corresponding oligomers is studied within a statistical mechanics framework. The problem is formulated with a generalized Potts model, which describes the different states of the macromolecules in terms of appropriate multivalued state variables…
The crystal structures of the low-melting 1,2- and 1,3-dichlorobenzene isomers have been determined by X-ray analysis and in situ crystallisation techniques. Attempts to predict these structures in advance by force-field calculations were not successful, although the known crystal structures of two of the three polymo…
A density functional study on olefin epoxidation by rhenium and molybdenum peroxo complexes has been carried out. Various intermediates and transition structures of the systems CH3ReO3/H2O2, H3NMoO3/H2O2, and H3NOMoO3/H2O2 were characterized, including ligated and unligated mono- and bisperoxo intermediates as well as…
Well-ordered spherical CMI-1 mesoporous materials with a hexagonal arrangement of channels, analogous to MCM-41, have been directly synthesized by variation of the weight percentage of decaoxyethylene cetyl ether [C 16 (EO) 10 ] in aqueous solution. XRD, TEM, SEM, and nitrogen adsorption−desorption results led us to p…
Spin-electronics requires an electron source with a spin-polarization as high as possible. For this, half-metallic materials seem ideally suited as they exhibit 100% spin polarization. Because of its high Curie temperature and compatibility with existing semiconductor technology, NiMnSb is a most desirable half metal.…
The photochemistry of several 2-(2-nitrophenyl)ethyl-caged compounds including caged thymidine nucleosides was studied by nanosecond laser flash photolysis and stationary illumination experiments with quantitative HPLC analysis for quantum yields and product distribution. Effects of solvent basicity and acidity were i…
The effect of the powder average on the peak shapes and positions in neutron pair distribution functions of polycrystalline materials is examined. It is shown that for highly anisotropic crystals, the powder average leads to shifts in peak positions and to non-Gaussian peak shapes. The peak shifts can be as large as s…
Defect ordering in aliovalently doped cubic-stabilized zirconia is studied using gradient corrected density-functional calculations. Intra- and intersublattice ordering interactions are investigated for both cation (Zr and dopant ions) and anion (oxygen ions and vacancies) species. For yttria-stabilized zirconia, the…
The epitaxial deposition of the first oxide buffer layer (seed layer) on biaxially textured Ni tape for coated conductors is a critical step that is dependent on the atomistic surface condition of the metal. We present a study of the {100}<100> biaxially textured Ni (001) surface and seed-layer growth using in situ re…
An extremely long-lived charge-separated state has been achieved successfully using a ferrocene-zincporphyrin-freebaseporphyrin-fullerene tetrad which reveals a cascade of photoinduced energy transfer and multistep electron transfer within a molecule in frozen media as well as in solutions. The lifetime of the resulti…
In order to form flat-panel displays with a high resolution property, the phosphor layer should possess considerable electrical conductivity and thermal stability. Thin phosphor films of zinc silicates, rare earth galats and/or multilayer system on their ground are known to satisfy these very requirements. The authors…
The reaction of hydrazine with (dcpe)PdCl 2 or (dippe)Pd(OAc) 2 leads to high yields of the isolated dinuclear complexes [(μ-dcpe)Pd] 2 and [(μ-dippe)Pd] 2, respectively. In solution, these dinuclear complexes undergo a monomer−dimer equilibrium with their corresponding 14-electron (P−P)Pd fragments. Solutions contain…
Abstract Recently, some interpenetrating polymer networks with good mechanical damping properties have been synthesized. However, the effect of morphology on this property has not yet been clearly elucidated. Herein, two polystyrene–polyurethane interpenetrating polymer networks, which were grafted using TMI [benzene‐…
Abstract The effects of the plasticizer content and of the treatments by corona discharge in helium on the morphology and on some physico‐chemical properties of the PVC surface were investigated by scanning electron microscopy (SEM), IR spectroscopy, and contact angle measurements. A biological test of adsorption of s…
The substrate oxygenation mechanism by an ultimate species in monooxygenation by cytochrome P-450 (compound I) was investigated by the density functional theory method. An initial model compound was constructed from a structure obtained by 300-ps molecular dynamics simulation of compound I-formed P-450cam under physio…
Similar to silica tridymite, AlPO4 tridymite shows a sequence of displacive phase transitions resulting in a dynamically disordered hexagonal high-temperature modification. Rietveld refinement reveals that the thermal motions of the tetrahedra can be described either by strongly anisotropic displacement parameters for…
H5XT (bis[[bis(carboxymethyl)amino]methyl]phosphinic acid) is an EDTA(4-)-like ligand containing an extra phosphinate group. [Co(II)(XT)]3-, [Co(III)(XT)]2-, and a series of [Ln(XT)]2- complexes have been prepared. The phosphinate group is not coordinated in the Co complexes but is bound in the lanthanide complexes. S…
Abstract Thermal degradation of poly(arylene sulfone)s had been studied by the combination of thermogravimetric analysis/mass spectrometry (TG/MS) with pyrolysis/gas chromatography/mass spectrometry (Py‐GC/MS) techniques. Through these two methods, the pyrolysates from poly(ether sulfone) (PES) and polysulfone (PSF) w…