Crystallization of amorphous zirconium thin film using ion implantation by a plasma focus of 1 kJ

In this work preliminary results of amorphous zirconium crystallization using ion beam pulses are presented. Energetic argon- and oxygen-ion beams generated by a plasma focus device were used to promote crystallization on amorphous ZrO₂-2.5 mol% Y₂O₃ film deposited by chemical solution deposition onto silica glass substrate. The films were burnt at 370 °C for 1 h in normal atmosphere previous to plasma irradiation. The irradiation was performed by means of successive pulses of ion beams. The evolution of the surface morphology and crystallization was followed by AFM and X-rays diffraction in a grazing incidence asymmetric Bragg geometry (GIAB), respectively. Argon-irradiated films showed highly nucleated cubic zirconia after 10 pulses. On the other hand, oxygen-irradiated films showed a delayed and less extensive cubic nucleation, but a more ordered structure and well-defined grains.     

Antihydrophobic solvent effects: an experimental probe for the hydrophobic contribution to enzyme-inhibitor binding

The hydrophobic component to the binding affinities of one acyclic phosphinate (4) and three macrocyclic phosphonamidate inhibitors (1-3) to the zinc peptidase thermolysin was probed by varying the solvent composition. Increasing the percentage of ethanol in the buffer solution over the range 0-9% increases the inhibition constants, K(i), by up to an order of magnitude. This approach represents an experimental method for distinguishing solvation from conformational or other effects on protein-ligand binding. The size of the "antihydrophobic effect" is correlated with the amount of hydrophobic surface area sequestered from solvent on association of the inhibitor and enzyme, although it is attenuated from that calculated from the surface tension of ethanol-water mixtures. The results are consistent with the Lum-Chandler-Weeks explanation for the size dependence of the hydrophobic effect.     

A minimal multiconfigurational technique

A direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations.     

Study of the microstructure of tetrahydrofuran-3,3 dimethyloxetane copolymers by 13C-NMR spectroscopy.

The microstructure of tetrahydrofuran (A)-3,3 dimethyloxetane (B) copolymers was studied by ¹³C-{¹H}-NMR spectroscopy. Only the methyl carbons corresponding to the 3,3 dimethyloxetane unit appear as a singlet, whereas the other carbons present a more complicated spectral pattern than it would be expected if ? effects were negligible. The assignment of the resonance signals allowed the determination of the values of the probabilities of the different triads, which were in good agreement with those obtained from the reactivity ratios.     

Two-proton multiplets in theN=82 nucleus 62 144 Sm82 from in-beamγ-measurements

In a high sensitivity (,2n) in-beam study of ₆₂ ¹⁴⁴ Sm₈₂, with the Kölner Würfel OSIRIS -detector array including a Compton polarimeter, we have identified the complete two-proton multiplets d ₅ ^2/–2 , d ₅ ^2/–1 g ₇ ^2/–1 , g ₇ ^2/–2 , h_11/2d ₅ ^2/–1 and the 9^– to 4^– members of the h_11·/2g ₇ ^2/–1 multiplet.Work partially supported by CICYT (Spain).     

Formamide,a water substitute XIV (1) waterless microemulsions 8. Structural analysis by X-ray scattering of CTAB aggregates in formamide and in the microemulsion system (formamide,CTAB, isooctane, 1-butanol)

X-ray scattering was used to analyse the structures of aggregates of CTAB in various formamide-containing media.Firstly, CTAB micelles were detected in formamide solutions. A spherical micelle model was proposed; at values close to the CMC, smaller micelles were observed in formamide than in water.Secondly, the structure of microemulsions in the isooctane-rich zone of the system (formamide/CTAB=2, isooctane, 1-butanol) was studied by X-ray scattering. The structure was found to be quite different in this zone from that normally observed in aqueous microemulsions. Structures compatible with small filaments of formamide were detected. The results were related to previous measurements of electrical conductivity.     

Polarized basis sets of Slater-type orbitals: H to Ne atoms

We present three Slater-type atomic orbital (STO) valence basis (VB) sets for the first and second row atoms, referred to as the VB1, VB2, and VB3 bases. The smallest VB1 basis has the following structure: [3, 1] for the H and He atoms, [5, 1] for Li and Be, and [5, 3, 1] for the B to Ne series. For the VB2 and VB3 bases, both the number of shells and the number of functions per shell are successively increased by one with respect to VB1. With the exception of the H and Li atoms, the exponents for the VB1 bases were obtained by minimizing the sum of the Hartree-Fock (HF) and frozen-core singles and doubles configuration interaction (CISD FC) energies of the respective atoms in their ground state. For H and Li, we minimized the sum of the HF and CISD FC energies of the corresponding diatoms (i.e., of H(2) or Li(2)) plus the ground-state energy of the atom. In the case of the VB2 basis sets, the sum that was minimized also included the energies of the positive and negative ions, and for the VB3 bases, the energies of a few lowest lying excited states of the atom. To account for the core correlations, the VBx (x = 1, 2, and 3) basis sets for the Li to Ne series were enlarged by one function per shell. The exponents of these extended (core-valence, CV) basis sets, referred to, respectively, as the CVBx (x = 1, 2, and 3) bases, were optimized by relying on the same criteria as in the case of the VBx (x = 1, 2, and 3) bases, except that the full CISD rather than CISD FC energies were employed. We show that these polarized STO basis sets provide good HF and CI energies for the ground and excited states of the atoms considered, as well as for the corresponding ions.     

Reactivity of the perhaloalkanes CF2BrX (X:Cl,Br) with nucleophiles. Part 5[1]. Condensation with potassium 2-allyl phenoxide ; evidence for difluorocarbene formation

CF₂Br₂ reacts spontaneously with potassium 2-allyl phenoxide, as opposed to the case of phenoxides where an initiation is necessary [2,3]. The products of the reaction are identified. A double insertion of the difluoromethylene is observed, which is a proof of the mechanism postulated with potassium phenoxides.     

Heterocyclic N-glycosyl derivatives. XIV. Preparation of some N-(2,3-dideoxyglycopyranosyl)benzotriazoles by hydrogenation of N-(pent- and hex-2-enopyranosyl)benzotriazoles

Catalytic hydrogenation of a series of N-(pent- and hex-2-enopyranosyl)benzotriazoles afforded the corresponding saturated N-glycosyl derivatives having the same anomeric configuration as the starting compounds. The conformations of all compounds obtained were determined by nmr spectroscopy. The hexopyranosyl nucleosides in solution adopt the Cl conformation. On the other hand, pentopyranosyl nucleosides exist as a mixture of the two chair conformers in equilibrium, with the IC or CI ( L ) form predominating.