The Reaction of Selenium Trioxide with Dialkyl Ethers

The donor‐acceptor complexes Et₂O·SeO₃ and (Me₂O)₂·SeO₃ can be obtained as primary products by the reactions of selenium trioxide with dimethyl ether (Me₂O) and diethyl ether (Et₂O). The crystal and molecular structure of both complexes, which are stable below their melting points only, was determined by X‐ray structure analysis. Pairs of molecules Et₂O·SeO₃ form dimers due to two weak intermolecular Se···O contacts. No intermolecular interactions were observed in (Me₂O)₂·SeO₃. Trigonal bipyramidal coordination around Se^VI atoms in the latter complex is almost undistorted. Conversion of the adducts to dialkylesters of diselenic and selenic acid in the liquid phase was monitored by Raman, ¹H‐ and ⁷⁷Se‐NMR spectroscopy.     

Ferroelectric relaxor behavior in hafnium doped barium-titanate ceramic

Temperature and frequency dependence of the real (ε′) and imaginary (ε″) parts of the dielectric permitivity of cubic Ba(Ti_0.7Hf_0.3)O₃ ceramic has been studied in the temperature range of 100 K to 350 K at the frequencies 0.1 kHz, 1 kHz, 10 kHz, 100 kHz for the first time. Diffuse phase transition and frequency dispersion is observed in the permittivity-vs-temperature plots. This has been attributed to the occurrence of relaxor ferroelectric behavior. The observed relaxor behavior has been quantitatively characterized based on phenomenological parameters. A comparison with the Zr doped BaTiO₃ has also been presented. For Hf doped samples transmission electron microscopy (TEM) characterization do show the presence of highly disordered microstructure at length scales of few tens of nano-meters.     

A spectral radius formula for the Fourier transform on compact groups and applications to random walks

Let G be a compact group, not necessarily abelian, let ? be its unitary dual, and for f∈L¹(G), let fn?f∗?∗f denote n-fold convolution of f with itself and f? the Fourier transform of f. In this paper, we derive the following spectral radius formula

     

Nodal and multiple constant sign solutions for resonant -Laplacian equations with a nonsmooth potential

In this paper we study a nonlinear Dirichlet elliptic differential equation driven by the p-Laplacian and with a nonsmooth potential (hemivariational inequality). Using a variational approach combined with suitable truncation techniques and the method of upper–lower solutions, we prove the existence of five nontrivial smooth solutions, two positive, two negative and the fifth nodal. Our hypotheses on the nonsmooth potential allow resonance at infinity with respect to the principal eigenvalue λ₁>0 of .     

Evolution of the bonding mechanism of ZnO under isotropic compression: A first-principles study

The electronic structure and the bonding mechanism of ZnO under isotropic pressure have been studied by using the full-potential linear augmented plane wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA+U exchange correlation (EXC) potential. We used the theory of Atoms in Molecules (AIM) method to analyze the change of the charge transfer and the bonding strength under isotropic pressure. The results of the theoretical analysis show that charge transfer between Zn and O atomic basins nearly linearly increases with the increasing pressure. Charge density along the Zn-O bond increases under the high pressure. The bonding strength and the ionicity of Zn-O bond also increase with the increasing pressure. The linear evolution process of the bonding mechanism under isotropic pressure was shown clearly in the present paper.     

Data assimilation for the Navier–Stokes- equations

The well-posedness of the data assimilation problem for the Navier–Stokes-α equations on a bounded three-dimensional domain is investigated. The data assimilation procedures under consideration are the adjoint method of variational data assimilation (4D-Var) and the method of continuous data assimilation. Concerning the adjoint method the existence of optimal initial conditions with respect to an observation-dependent cost functional is proven, the optimizers are characterized by a first-order necessary condition involving the adjoint linearized Navier–Stokes-α equations and conditions for the uniqueness of the initial conditions are given. Well-posedness of the continuous data assimilation problem is proven and convergence rates in terms of observational resolution are provided.     

C77Si电子结构和光谱的量子化学研究

用INDO系列方法对C77Si的21种可能异构体进行了理论研究,表明最稳定异构体是由C78(C2v)椭球长轴所穿过的六元环上原子C35被Si取代所形成的,椭球短轴附近的原子不宜被取代;C77Si光谱吸收峰与C78相比发生红移,讨论了吸收峰红移的原因.     

Galectin–Glycan Interactions: Guidelines for Monitoring by 77Se NMR Spectroscopy,and Solvent (H2O/D2O) Impact on Binding

Functional pairing between cellular glycoconjugates and tissue lectins like galectins has wide (patho)physiological significance. Their study is facilitated by nonhydrolysable derivatives of the natural O-glycans, such as S- and Se-glycosides. The latter enable extensive analyses by specific ⁷⁷Se NMR spectroscopy, but still remain underexplored. By using the example of selenodigalactoside (SeDG) and the human galectin-1 and -3, we have evaluated diverse ⁷⁷Se NMR detection methods and propose selective ¹H,⁷⁷Se heteronuclear Hartmann–Hahn transfer for efficient use in competitive NMR screening against a selenoglycoside spy ligand. By fluorescence anisotropy, circular dichroism, and isothermal titration calorimetry (ITC), we show that the affinity and thermodynamics of SeDG binding by galectins are similar to thiodigalactoside (TDG) and N-acetyllactosamine (LacNAc), confirming that Se substitution has no major impact. ITC data in D₂O versus H₂O are similar for TDG and LacNAc binding by both galectins, but a solvent effect, indicating solvent rearrangement at the binding site, is hinted at for SeDG and clearly observed for LacNAc dimers with extended chain length.     

Uniqueness for isotropic diffusions with a linear drift

This paper proves that-valued solutions to the SDE are unique in distribution, when D^d is convex and open, D, c>0, is positive and locally Lipschitz on D and zero on D, and {xD:g(x)r} is convex for r sufficiently small. The proof (for =0) is based on the transformation X_te^ctX_t, which removes the drift, and a random time change. Although the set-up is rather specialized the result gives uniqueness for some SDEs that cannot be treated by any of the conventional techniques.Mathematics Subject Classification (2000):60J60, 60H10