Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

On the S-procedure and Some Variants

We give a concise review and extension of S-procedure that is an instrumental tool in control theory and robust optimization analysis. We also discuss the approximate S-Lemma as well as its applications in robust optimization.The many suggestions and detailed corrections of an anonymous referee are gratefully acknowledged.     

Chelate polymers: II. Some novel transition metals complexes with azomethine‐containing siloxanes and their polyesters

New Schiff bases of 2,4‐dihydroxybenzaldehyde with siloxane‐α,ω‐diamines having different numbers of siloxane units in the chain have been synthesized and characterized by spectroscopy, elemental and thermal analyses. These azomethines were found to form complexes readily with copper(II), nickel(II), cobalt(II), cadmium(II) and zinc(II). From IR and UV–Vis studies, the phenolic oxygen and imine nitrogen of the ligand were found to be the coordination sites. Thermogravimetric analysis (TGA) data indicate the chelates to be more stable than the corresponding ligands. The melting points increase with shortening of the siloxane segment from azomethine, as well as the result of complexation. The chelates obtained were covalently inserted in polymeric linear structures by polycondensation through the OH‐difunctionalized ligand with 1,3‐bis(carboxypropyl)tetramethyldisiloxane. Direct polycondensation, assisted either by acetic anhydride or N,N′‐dicyclohexylcarbodiimide as dehydrating agent and the complex 4‐(dimethylamino)pyridinium 4‐toluenesulfonate as catalyst, was used for the synthesis of these compound types. The structures of the polymers obtained were confirmed by IR, UV and ¹H NMR. Characterization was undertaken by TGA, solubility tests and viscosity measurements. Copyright © 2003 John Wiley & Sons, Ltd.     

Enantiospecific synthesis of isomers of AES, a new environmentally friendly chelating agent

Three four-step enantiospecific syntheses of different diastereomers of AES, a new biodegradable chelating agent, are described. The stereocenters in each of the isomers are accessible from l- and d-malic and aspartic acids.     

Limits of tangents and minimality of complex links

We show that the complex link of a large class of space germs (X,x₀) is characterized by its “simplicity”, among the Milnor fibres of functions with isolated singularity on X. This amounts to the minimality of the Milnor number, whenever this number is defined. Such a phenomenon has been first pointed out in case (X,x₀) is an isolated hypersurface singularity, by Teissier (Cycles évanescents, sections planes et conditions de Whitney, in: Singularités à Cargèse 1972, Asterisque, Nos. 7 et 8, Soc. Math. France, Paris, 1973, pp. 285-362).     

Adsorption of the Cu<Superscript>2+</Superscript> ions from aqueous solutions on the active carbon oxidized with hydrogen peroxide and impregnated with nitrogen-containing compounds

Adsorption of the copper ions from aqueous solutions, benzene, and water on the active carbon obtained by chemical activation from walnut shells was studied. The active carbon was additionally oxidized with hydrogen peroxide and then impregnated with nitrogen-containing compounds. As a result of impregnation with melamine, a secondary porosity is formed within the oxidized active carbon, leading to an increase in the specific surface of the sorbent. A modified carbon surface is heterogeneous, and the carbons themselves exhibit catalytic activity in the oxidation of luminol and decomposition of hydrogen peroxide.     

Thermochemically induced binding of methyl orange to polycations containing primary amine groups

The thermochemical transformation of electrostatically formed complexes of methyl orange (MO) with polycations containing primary amine groups such as ammonium salts afforded new polymers with a high concentration of covalently bound 4‐N,N‐dimethylaminoazobenzene groups in the side chain. Poly(allylamine hydrochloride) and poly(β‐aminoethylene acrylamide hydrochloride) were employed as support polycations for MO. The transformation of sulfonate–ammonium ion pairs into sulfonamide bonds, via heating at an elevated temperature, was supported by the polymer properties before and after the thermal treatment. The polymer structure changes were monitored with elemental analysis, Fourier transform infrared, ¹H NMR, and ultraviolet–visible absorption spectroscopy, and thermogravimetric analysis. The spacer length between the backbone and azobenzene structures used as side chains strongly influenced the polymer properties before and after the heat‐induced reaction. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 5898–5908, 2006     

Non-gravitating scalars and spacetime compactification

We discuss role of partially gravitating scalar fields, scalar fields whose energy–momentum tensors vanish for a subset of dimensions, in dynamical compactification of a given set of dimensions. We show that the resulting spacetime exhibits a factorizable geometry consisting of usual four-dimensional spacetime with full Poincaré invariance times a manifold of extra dimensions whose size and shape are determined by the scalar field dynamics. Depending on the strength of its coupling to the curvature scalar, the vacuum expectation value (VEV) of the scalar field may or may not vanish. When its VEV is zero the higher-dimensional spacetime is completely flat and there is no compactification effect at all. On the other hand, when its VEV is nonzero the extra dimensions get spontaneously compactified. The compactification process is such that a bulk cosmological constant is utilized for curving the extra dimensions.     

On hermitian polynomial optimization

We compare three levels of algebraic certificates for evaluating the maximum modulus of a complex analytic polynomial, on a compact semi-algebraic set. They are obtained as translations of some recently discovered inequalities in operator theory. Although they can be stated in purely algebraic terms, the only known proofs for these decompositions have a transcendental character. Received: 27 June 2005