Approximate methods for the fast computation of EPR and ST-EPR spectra. V. Application of the perturbation approach to the problem of anisotropic motion

The modulation perturbation treatment of Galloway and Dalton is applied to the solution of the stochastic Liouville equation for the spin density matrix which incorporates an anisotropic rotational diffusion operator. Pseudosecular and saturation terms of the spin hamiltonian are explicitly considered as is the interaction of the electron spins with the applied Zeeman modulation field. The modulation perturbation treatment results in a factor of four improvement in computational speed relative to inversion of the full supermatrix with little or no loss of computational accuracy. The theoretical simulations of EPR and ST-EPR spectra are in nearly quantitative agreement with experimental spectra taken under high resolution conditions.     

Spin dynamics in trans-polyacetylene

Detailed spin-echo and cw EPR measurements on trans-(CD)_x and trans-(CH)_x are reported. The magnitude of the on-chain diffusion rate, and its temperature dependence are evaluated. The results do not agree with predictions of the soliton model nor with results evaluated from recent NMR measurements.     

Limits on an energy dependence of the speed of light from a flare of the active galaxy PKS 2155-304

In the past few decades, several models have predicted an energy dependence of the speed of light in the context of quantum gravity. For cosmological sources such as active galaxies, this minuscule effect can add up to measurable photon-energy dependent time lags. In this Letter a search for such time lags during the High Energy Stereoscopic System observations of the exceptional very high energy flare of the active galaxy PKS 2155-304 on 28 July 2006 is presented. Since no significant time lag is found, lower limits on the energy scale of speed of light modifications are derived.     

Molecular structures of M(tfac)3 (M=Al, Co) and Cu(H2O)(fod)2: Examples of unusual supramolecular architecture

The molecular structures of Al(tfac)₃ (1), Co(tfac)₃ (2) (H-tfac = 1,1,1-trifluoroacetylacetone) and Cu(H₂O)(fod)₂ (3) (H-fod = 1,1,1,2,2,3,3-hepta-fluoro-7,7-dimethyloctane-4,6-dione) have been determined. The metal coordination spheres in compounds 1 and 2 are essentially the same as the respective M(acac)₃ derivatives. Despite the isomorphous nature of the structures of compounds 1 and 2, the identity of the nearest intermolecular van der Waals contacts are altered by minor changes in the metal coordination sphere. The geometry about copper in compound 3 is close to that of an ideal square bipyramid with the -diketonate ligands occupying the basal plane. The water ligand in each molecule of compound 3 is hydrogen bonded to an oxygen of a -diketonate ligand on an adjacent molecule resulting in the formation of dimers, which form rods along the y-axis due to weak C–F···Cu interactions. Crystal data: (1) orthorhombic, Pca2₁, a = 14.949(3), b = 19.806(4), c = 13.624(3) Å, V = 4033(1) ų, and Z = 8, and (2) orthorhombic, Pca2₁, a = 14.930(3), b = 19.620(4), c = 13.540(3) Å, V = 3966(1) ų, and Z = 8,; (3) monoclinic, P2₁/c, a = 12.447(3), b = 10.486(2) c = 21.980(4) Å, = 102.65(3)°, V = 2799(1) ų, and Z = 4.     

Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods

The prediction of nonlinear electro-optic (EO) behavior of molecules with quantum methods is the first step in the development of organic-based electro-optic devices. Typical EO molecules may require calculations with several hundred electrons, which prevents all but the fastest methods (semiempirical and density functional theory (DFT)) from being used for EO estimation. To test the reliability of these methods, we compare dipole moments, polarizabilities, and first-order hyperpolarizabilities for a wide range of structures of experimental interest with Hartree-Fock (HF), intermediate neglect of differential overlap (INDO), and DFT methods. The relative merits of molecules are consistently predictable with every method.     

New process for the manufacture of alpha-1 antitrypsin

We report a novel method for the extraction of alpha-1 antitrypsin (AAT) from plasma. This method uses an anion-exchange column and two metal chelate columns. The AAT is recovered in a 60% yield and a purity of over 90%. The AAT manufactured by this method was stable at 4 degrees C for 12 months without any stabilisers. Other proteins of therapeutic value and commercial interest are recoverable in good yields. The simplicity of this process makes it a suitable alternative to the traditionally employed ethanol precipitation method where high ethanol levels inactivate AAT.     

Novel europium and osmium complexes for pure red light emitting diode applications

Pure and efficient red light-emitting diodes based on novel europium (Eu) and osmium (Os) complexes were demonstrated. The Eu complex, with dendron substituted diketone ligands, exhibits high photoluminescence efficiency of 45%. When a copolymer containing carbazole and 1,3,4-oxadiazole groups was used as the host, narrow electroluminescence at 617 nm was achieved, with a full width at half maximum of 4 nm and a maximum external quantum efficiency (η) of 0.80%. The Os complex shows pure red emission peaking at 650 nm. The Commission Internationale de l'Eclairage (CIE) chromaticity coordinates (x, y) are (0.65, 0.33). Maximum η and brightness achieved were 0.82% and 590 cd/m², respectively.