Base-Catalysed Isomerization of Eugenol: Solvent-Free Conditions and Microwave Activation

Isomerization of eugenol can be efficiently performed using 2.2 mol. equiv. of KOtBu and catalytic amount of transfer agent in the absence of solvent. The best conditions (94% within 18 minutes) were obtained in a focused open-vessel Maxidigest MX 350 microwave reactor.     

A generalized duality and applications

The aim of this paper is to present a nonconvex duality with a zero gap and its connection with convex duality. Since a convex program can be regarded as a particular case of convex maximization over a convex set, a nonconvex duality can be regarded as a generalization of convex duality. The generalized duality can be obtained on the basis of convex duality and minimax theorems. The duality with a zero gap can be extended to a more general nonconvex problems such as a quasiconvex maximization over a general nonconvex set or a general minimization over the complement of a convex set. Several applications are given.On leave from the Institute of Mathematics, Hanoi, Vietnam.     

On a backward problem for fractional diffusion equation with Riemann-Liouville derivative

In the present paper, we study the initial inverse problem (backward problem) for a two-dimensional fractional differential equation with Riemann-Liouville derivative. Our model is considered in the random noise of the given data. We show that our problem is not well-posed in the sense of Hadamard. A truncated method is used to construct an approximate function for the solution (called the regularized solution). Furthermore, the error estimate of the regularized solution in L² and H^τ norms is considered and illustrated by numerical example.     

A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI)

All the possible uranium(VI, V, IV) oxides, fluorides and oxofluorides were studied theoretically by using density functional theory (DFT) in the generalised gradient approximation (GGA), and three different relativistic methods (all-electron scalar four component Dyall RESC method (AE), relativistic small-core ECPs, and zeroth order regular approximation ZORA). In order to test different correlation methods, for the two former relativistic methods hybrid DFT, and, for the AE method, MP2 molecular orbital calculations were performed as well. Single-point AE-CCSD(T) energies were calculated on MP2 geometries as well. Energies of the uranium(VI) and (V) oxofluorides dissociation, uranium(VI) fluoride hydrolysis and oxofluoride disproportionation were calculated and compared against the available experimental thermochemical data. AE-CCSD(T) energies were the closest to the experiment. For GGA DFT methods, all the relativistic methods used yield similar results. For thermochemistry, the best quantitative agreement with the experimental and CCSD(T) values for both U=O and U-F bond strengths was obtained with hybrid DFT methods, provided that a reliable basis set was used. Both the GGA DFT and MP2 MO methods show overbinding of these bonds; moreover, this overbinding was found to be not uniform but strongly dependent on the coordination environment of the uranium atom in each case. U=O vibrational frequencies given by hybrid DFT, however, are systematically overestimated, and are better reproduced by GGA DFT; MP2 values usually fall in-between. Reaction enthalpies, U=O frequencies and complex geometries given by the PBE, MPBE, BPBE, BLYP and OLYP GGA functionals are quite similar, with OLYP performing slightly better than the others but still not as good as hybrid DFT. The geometries of the molecules are found to be influenced by the following factors: the inverse transinfluence (ITI) of the oxygen ligand and, for U(V), and U(IV), the Jahn-Teller distortion.     

D.C. Representability of closed sets in reflexive Banach spaces and applications to optimization problems

A closed subsetM of a Hausdorff locally convex space is called d.c. representable if there are an extended-real valued lsc convex functionf and a continuous convex functionh such that $$M = \{ x \in X:f(x) - h(x) \leqslant 0\} .$$ Using the existence of a locally uniformly convex norm, we prove that any closed subset in a reflexive Banach space is d.c. representable. For d.c. representable subsets, we define an index of nonconvexity, which can be regarded as an indicator for the degree of nonconvexity. In fact, we show that a convex closed subset is weakly closed when it has a finite index of nonconvexity, and optimization problems on closed subsets with a low index of nonconvexity are less difficult from the viewpoint of computation.     

A generalized Dantzig—Wolfe decomposition principle for a class of nonconvex programming problems

Since Dantzig—Wolfe's pioneering contribution, the decomposition approach using a pricing mechanism has been developed for a wide class of mathematical programs. For convex programs a linear space of Lagrangean multipliers is enough to define price functions. For general mathematical programs the price functions could be defined by using a subclass of nondecreasing functions. However the space of nondecreasing functions is no longer finite dimensional. In this paper we consider a specific nonconvex optimization problem min {f(x):h _j (x)g(x),j=1, ,m, xX}, wheref(·),h _j (·) andg(·) are finite convex functions andX is a closed convex set. We generalize optimal price functions for this problem in such a way that the parameters of generalized price functions are defined in a finite dimensional space. Combining convex duality and a nonconvex duality we can develop a decomposition method to find a globally optimal solution.This paper is dedicated to Phil Wolfe on the occasion of his 65th birthday.     

M2 Proton Channel Structural Validation from Full-Length Protein Samples in Synthetic Bilayers and E. coli Membranes

Validation: Membrane protein structures are sensitive to the environment used for structural characterization. NMR spectra of the full-length M2 proton channel from influenza?A were measured directly in E.?coli membranes and compared to spectra of the protein in synthetic lipid bilayers. The results demonstrate that these bilayers provide a native-like membrane environment.     

Halpern projection methods for solving pseudomonotone multivalued variational inequalities in Hilbert spaces

In this paper, we introduce new approximate projection and proximal algorithms for solving multivalued variational inequalities involving pseudomonotone and Lipschitz continuous multivalued cost mappings in a real Hilbert space. The first proposed algorithm combines the approximate projection method with the Halpern iteration technique. The second one is an extension of the Halpern projection method to variational inequalities by using proximal operators. The strongly convergent theorems are established under standard assumptions imposed on cost mappings. Finally we introduce a new and interesting example to the multivalued cost mapping, and show its pseudomontone and Lipschitz continuous properties. We also present some numerical experiments to illustrate the behavior of the proposed algorithms.

     

Ti-free optical waveguiding regions produced by LiNbO3 etching during the indiffusion of Ti

We report the observation, first to our knowledge, of optical waveguiding found beneath trenches etched in congruent lithium niobate using the recently reported etching during the indiffusion of Ti process. Observations of multi-mode and single-mode guiding at visible wavelengths and preliminary measurements of waveguide insertion losses are presented.     

A new route to triphenylpyridines utilizing ketoximes as building blocks via cascade reactions under iron‐organic framework catalysis

Iron‐based metal–organic framework VNU‐20 was utilized as a heterogeneous catalyst for cascade reactions between ketoximes and dibenzyl ether to produce 2,4,6‐triphenylpyridines. Additionally, benzyl alcohol and (dimethoxymethyl)benzene could be used as an alternative starting materials for the transformation. The oxidant exhibited a remarkable impact on the reactions, and di‐tert‐butylperoxide was the most appropriate candidate. The VNU‐20 displayed higher efficiency than many homogeneous and heterogeneous catalysts. The catalyst was reusable for the cascade reactions without a noticeable deterioration in catalytic activity. This transformation is new, and would offer alternative routes to triphenylpyridines utilizing ketoximes as building blocks.