Direct evidence for negative grain boundary potential in Ca-doped and undoped YBa2Cu3O7-x

Using electron holography in a transmission electron microscope, we obtained direct evidence for the reduction of negative charge at grain boundary dislocations in Ca-doped YBa2Cu3O7 (YBCO) when compared to undoped YBCO. Because of the finite width of the valence band in the superconducting CuO2 planes, the negative grain boundary charge can lead to a depletion of electron holes available for superconductivity. A significant reduction in the size of the perturbed region in the Ca-doped samples appears to be the principal mechanism for the improved interfacial superconductivity.     

Microscopic analysis of large-cluster explosion in intense laser fields

We present a three dimensional microscopic particle in cell code. The code models nanoplasmas in intense laser fields, taking account of all relevant microscopic interactions. Our simulation reveals the physical processes determining the laser induced explosion of large clusters with several 10,000 atoms.     

Structural, magnetic and DFT studies of a hydroxide-bridged [Cr8] wheel

Structural, magnetic and theoretical studies of an octanuclear chromium(III) wheel are reported, containing hydroxide and pivalate bridges.     

An enantioselective access to 1-alkyl-1,2,3,4-tetrahydroisoquinolines. Application to a new synthesis of (-)-argemonine

Potassium ferricyanide oxidation of salt 1 gave isoquinolinone 7 whose treatment with Grignard reagents resulted in a high-yield formation of substituted isoquinolinium salts 5. The selectivity of the reduction of these salts to give derivatives 6 has been studied. Particularly good selectivities (82-84%) were observed when R is a benzylic group. On the basis of these results, a practical and enantioselective synthesis of the natural alkaloid (-)-argemonine is presented.     

A DFT investigation of the addition reaction of monomeric lithium enolate derived from propiophenone to propene oxide: examination of the possible transition structures

The addition reaction of monomeric lithium enolate (Z)-1, derived from propiophenone, to propene oxide 2, was examined to clarify the exact geometry of the transition state (TS) involved in this type of reaction. The eight possible TSs and the corresponding pathways, four leading to syn gamma-hydroxy ketone (gamma-HK) 3 and four leading to anti gamma-HK 4, were compared, using the B3LYP/6-31+G(d)//B3LYP/6-31+G(d) theory level in vacuo and in the presence of the reaction solvent (toluene/hexane). In every case, the favored pathway involves a TS where the enolate C=C and the epoxide C-C are in a gauche relationship and where the Li(+) is stabilized by some C-C and C-H sigma bonds of epoxide 2.