Materials Literature
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We have considered several oxo-bridged dinitroaniline compounds in various dipole configurations. An extensive semiempirical calculations based on singles configuration interactions (CIS) was performed to calculate their nonlinear optical properties. While keeping one of the nitroaniline dipole moieties fixed, we rota…
1,4-Dioxane-2-one (DX) was polymerized in 1,4-dioxane as solvent or in bulk by means of the tin octoate/butyl alcohol (Sn(Oct) 2 /BuOH) mixture as an initiating system, in the range of temperatures from 80 to 120 °C. Size exclusion chromatography (SEC) and MALDI TOF mass spectrometry measurements of the crude reacting…
The agglomeration of paracetamol during crystallization has been investigated. It is shown that the agglomeration behavior depends on the solvent composition. The following solvent systems were used in isothermal desupersaturation experiments: five different acetone−toluene−water mixtures and the pure solvents acetone…
Twelve azomethine polymers containing a banana-shaped mesogen as a repeating unit have been synthesized by polycondensation, and their mesomorphic properties were studied. The solution viscosities were measured in a 0.16 g/dL solution in H 2 SO 4 at 30 °C, and the values are in the range 0.37−0.79 dL/g. Polymers obtai…
Divergent evolution of enzyme function is commonly explained by a gene duplication event followed by mutational changes that allow the protein encoded by the copy to acquire a new function. An alternate hypothesis is that this process is facilitated when the progenitor enzyme acquires a second function while maintaini…
A kinetic method following the development, and then the loss, of catalytic activity is used to monitor the nucleation, growth, and then pyridine or acetonitrile-induced agglomeration (also called aggregation, coagulation, or flocculation) of modern, catalytically active Ir(0) nanoclusters stabilized by P 2 W 15 Nb 3…
A fundamental question in the study of ferromagnetic shap ememory alloys is the nature of magnetoelastic coupling and the extent it drives the structural transformation. This question also holds the key to developing new and optimized alloys that combine high strains at low switching field. In the present study it is…
Hexakis (4-iodophenyl)-peri-hexabenzocoronene (5), a novel functionalizable mesogenic building block, was prepared by rational multistep synthesis. Although sparingly soluble in common solvents, it can be obtained in pure form and then functionalized via Hagihara-Sonogashira coupling to give a series of highly ordered…
Selected epoxy-functionalized cube nanocomposites were prepared from octa(aminophenyl)silsesquioxane (OAPS), poly(aminophenyl)silsesquioxane (PAPS), octa(dimethylsiloxypropylglycidyl ether) silsesquioxane (OG), diglycidyl ether of bisphenol A (DGEBA) and diaminodiphenylmethane (DDM). A systematic comparison of propert…
CO oxidation on Ru(0001), Rh(111), Pd(111), Os(0001), Ir(111), Pt(111), and their corresponding metal oxides is studied using density functional theory. It is found that (i) the reactivity of metal oxide is generally higher than that of the corresponding metal, and (ii) on both metals and metal oxides, the higher the…
We used luminescent CdSe-ZnS core-shell quantum dots (QDs) as energy donors in fluorescent resonance energy transfer (FRET) assays. Engineered maltose binding protein (MBP) appended with an oligohistidine tail and labeled with an acceptor dye (Cy3) was immobilized on the nanocrystals via a noncovalent self-assembly sc…
We experimentally demonstrated that pyridine/Si(111)-7 x 7 can act as an electron donor/acceptor pair as a result of the charge transfer from the electron-rich N atom of pyridine to the electron-deficient adatom of the Si surface, evidenced by the upshift of 1.8 eV (state A) for the N(1s) core level upon the formation…
A novel approach for the direct detection of oxidizing agents in aqueous solution is presented using diamond-like carbon (DLC) protected waveguides in combination with attenuated total reflectance (ATR) mid-infrared spectroscopy. Pulsed laser deposition was applied to produce high-quality DLC thin films on ZnSe ATR cr…
Two types of Ln(II)-Co(4) isocarbonyl polymeric arrays, [(Et(2)O)(3)(-)(x)()(THF)(x)()Ln[Co(4)(CO)(11)]]( infinity ) (1-3; x = 0, 1) and [(THF)(5)Eu[Co(4)(CO)(11)]]( infinity ) (4), were prepared and structurally characterized. Transmetalation involving Ln(0) and Hg[Co(CO)(4)](2) in Et(2)O yields [(Et(2)O)(3)Ln[Co(4)(…
Abstract The ionic conductivity and the conjugate chemical diffusion of cations and electron holes in Li x Cu 2− x S (0 ≤ x ≤ 0.25) compositions are studied in the temperature range 623–467 K. In accordance with prediction of the known “mixed mobile ions effect” the partial substitution of copper by lithium in copper…
The chromonic liquid-crystalline properties of bis-(N,N-diethylaminoethyl)perylene-3,4,9,10-tetracarboxylic diimide dihydrochloride in an aqueous solution were investigated by polarized light microscopy and 2H NMR spectroscopy. Both techniques indicate a narrow I + N biphasic region and a broad N phase region at conce…
The 5-subunit-containing acetyl-CoA decarbonylase/synthase (ACDS) complex plays an important role in methanogenic Archaea that convert acetate to methane, by catalyzing the central reaction of acetate C-C bond cleavage in which acetyl-CoA serves as the acetyl donor substrate reacting at the ACDS beta subunit active si…
We have investigated the physical properties and specific interaction of two regioisomeric poly(vinylpyridine)s poly(2-vinylpyridine) (P2VP) and poly(4-vinylpyridine) (P4VP) blended with zinc perchlorate. Analyses by differential scanning calorimetry indicate that the values of T g of the poly(vinylpyridine)s increase…
The dicarboxylate group m-phenylenedipropionate (mpdp(2)(-)) has been used for the synthesis of four new Mn compounds of different nuclearities and oxidation states: [Mn(2)O(mpdp)(bpy)(2)(H(2)O)(MeCN)](ClO(4))(2) (3), [Mn(3)O(mpdp)(3)(py)(3)](ClO(4)) (4), [Mn(3)O(mpdp)(3)(py)(3)] (5), and [Mn(6)O(7)(mpdp)(3)(bpy)(3)](…
We report first-principles total-energy density-functional theory electronic structure calculations for the neutral and charge states of H intrinsic (Frenkel pair) and extrinsic (H vacancy or interstitial) point defects in ${\mathrm{KH}}_{2}{\mathrm{PO}}_{4}.$ The relaxed atomic structures, the formation energy, the i…