Synthesis and structural analysis of polyester prodrugs of norfloxacin

Two-, three- and four-arm, star-shaped poly(epsilon-caprolactone) and poly(D,L-lactide) homopolymers, and copolymers of epsilon-caprolactone with D,L-lactide were synthesized via ring-opening polymerization of cyclic esters in the presence of glycerol, penthaerythritol and poly(ethylene glycol) as initiators and stannous octoate as a catalyst. Thus obtained oligomers were successfully used in the synthesis of novel macromolecular prodrugs of norfloxacin. The structures of the polymers and prodrugs were elucidated by means of MALDI-TOF MS, NMR and IR studies.     

Ligand binding properties of cobalamins

The main goal of the present density functional theory calculations is a comparative study of NO, O₂, ${{\rm NO}_{2}^{-}}$ , and H₂O binding to different forms of cob(II)alamins and cob(III)alamins. The comparison of binding energies of small ligands enables one to draw conclusions regarding the stability of the studied derivatives of cobalamins as well as to define the preferred form of cobalamin for each ligand. Ligands such as NO and O₂ favor cob(II)alamins, while H₂O and ${{\rm NO}_{2}^{-}}$ cob(III)alamins. The obtained results are confronted with available experimental data. Finally, our findings allow one to divide the studied small ligands into two groups: NO and O₂ for which the coordination to cobalamins significantly weakens their internal bonds, and ${{\rm NO}_{2}^{-}}$ and H₂O for which the effect is not observed.     

Terahertz spectroscopy of the explosive taggant 2,3-dimethyl-2,3-dinitrobutane

The terahertz spectrum of the crystalline explosive taggant 2,3-dimethyl-2,3-dinitrobutane (C(6)H(12)N(2)O(4)) has been investigated as an alternative means of detecting solid-state explosives. The room-temperature spectrum exhibits two broad absorption features centered at 38.3 and 49.2 cm(-1). Once the sample is cooled to liquid-nitrogen temperatures, the resolution of three additional peaks occurs, with absorption maxima now appearing at 40.1, 47.5, 56.6, 63.9, and 73.6 cm(-1). Solid-state density functional theory simulations, both with and without London force dispersion corrections, have been used for the assignment of the experimental cryogenic THz spectrum to specific molecular motions in the crystalline solid. The B3LYP hybrid density functional paired with the 6-311G(2d,2p) basis set provides an excellent reproduction of the experimental data revealing that the THz spectrum arises from a mixture of intramolecular torsional vibrations localized primarily in the nitro groups and intermolecular lattice vibrations composed of rigid molecular rotations.     

Critical load of an axially compressed sandwich cylindrical panel

The problem of critical load of an axially compressed open sandwich cylindrical shell with two straightlinear edges free is presented. Large angle of the shell sector, geometrical and physical symmetry of the facings are assumed. The simply formula for calculation critical stress in the shell is presented. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Microstructured fibers with highly nonlinear materials

We investigated the effect of modification of silica with high concentrations of germanium up to 36 mol% as well as with highly polarizable dopants (e.g., barium and lanthanum) on optical behavior of microstructured fibers. The goal was to investigate the influence of doping on several properties like fiber attenuation, supercontinuum generation and birefringence in microstructured optical fibers (MOF).     

New concepts in bonded functions theory. III. Orthogonalization problem

One of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H . The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.     

Polycondensation Products of Phloroglucine with Difunctional Aliphatic Amines

The known reaction of condensation of a strong amine with phloroglucine under quite mild conditions was the starting point for synthesis of a new series of macromolecular resins not previously dèscribed. Phloroglucine has been condensed with a series of nine aliphatic diamines in aqueous solution under atmospheric pressure. The resins obtained are dark powders, which can be molded under increased pressure in the temperature range of 175–310°C. The thermal, mechanical, chemical, and electrical properties of the new resins have been examined and their structure confirmed. Some properties of resins can be calculated by means of approximate mathematical formulas.