Theoretical study of cyclization of 2′-hydroxychalcone

The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The E_E, ΔH_f and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate.     

Book Reviews

Unsigned book reviews are by the Book Review Editor.     

An improved process of separation of R- and S-timolol

Diastereomeric timolol tartrates 4 are obtained in a one-pot synthesis from the racemic base 2 and optically active O,O-diacetyl- or O,O-dibenzoyltartaric anhydrides 3 , as only one of the diastereomers precipitates from acetone solution. Acidic hydrolysis as the corresponding 4 leads to timolol in high yield and optical purity.     

A supraconvergent scheme for the Korteweg-de Vries equation

Summary A finite-difference method for the integration of the Korteweg-de Vries equation on irregular grids is analyzed. Under periodic boundary conditions, the method is shown to be supraconvergent in the sense that, though being inconsistent, it is second order convergent. However, such a convergence only takes place on grids with an odd number of points per period. When a grid with an even number of points is used, the inconsistency of the method leads to divergence. Numerical results backing the analysis are presented.     

Multiple-scattering-theory analysis of XANES spectra of SO2 adsorbed on Cu(100)

The sulphur K-edge x-ray absorption spectra of SO₂ multilayer and of SO₂ submonolayer adsorbed on Cu(100) are analysed. It is found that the dominant spectral features are of a molecular origin. The results support earlier findings that the SO₂ molecule stands perpendicular to the surface. Use of non-selfconsistent potentials does not lead to a good quantitative agreement between theory and experiment.     

Dielectronic Recombination of Very Heavy Lithiumlike Ions

Hyperfine Interactions - An overview of measurements of dielectronic recombination (DR) with the heaviest lithiumlike ions is presented. The experiments have been carried out at the heavy ion...     

On non-standard algebras and their representations

To Professor Guillermo Torres on the occasion of his 70^th birthday.     

Lagrangian Duality in Set-Valued Optimization

In this paper, we study optimization problems where the objective function and the binding constraints are set-valued maps and the solutions are defined by means of set-relations among all the images sets (Kuroiwa, D. in Takahashi, W., Tanaka, T. (eds.) Nonlinear analysis and convex analysis, pp. 221–228, 1999). We introduce a new dual problem, establish some duality theorems and obtain a Lagrangian multiplier rule of nonlinear type under convexity assumptions. A necessary condition and a sufficient condition for the existence of saddle points are given. The authors thank the two referees for valuable comments and suggestions on early versions of the paper. The research of the first author was partially supported by Ministerio de Educación y Ciencia (Spain) Project MTM2006-02629 and by Junta de Castilla y León (Spain) Project VA027B06.     

Temperature modulated DSC study of the kinetics of free radical isothermal network polymerization

Temperature modulated differential scanning calorimetry (TMDSC) is used to study the kinetics of the free radical isothermal polymerization of triethyleneglycol dimethacrylate (TEGDMA). Azo-bis-isobutironitrile was used as initiator. The polymerization’s temperature is lower than the final glass transition temperature of the polymer network. The measurement of the average heat flow released and the heat capacity during the reaction allows identifying the different stages of the reaction. The presence of double peaks in the heat flow is ascribed to the autoacceleration. The influence of temperature, measuring conditions and oxygen are described. Vitrification is detected by the drop in heat capacity. It occurs at increasing conversion rates for increasing temperatures. After vitrification, the diffusion-controlled reaction continues.