An amino-modified Zr-terephthalate metal-organic framework as an acid-base catalyst for cross-aldol condensation

After controlled pretreatment, some Zr-terephthalate metal-organic frameworks are highly selective catalysts for the cross-aldol condensation between benzaldehyde and heptanal. The proximity of Lewis acid and base sites in the amino-functionalized UiO-66(NH(2)) material further raises the reaction yields.     

Lewis acid double metal cyanide catalysts for hydroamination of phenylacetylene

Double metal cyanides (DMCs) are highly active recyclable heterogeneous catalysts for hydroamination of phenylacetylene with 4-isopropylaniline. The best hydroamination yields are obtained with Zn-Co DMCs, especially if the particle size is decreased by a reverse emulsion synthesis technique.     

Theory of a single Oxygen hole propagating in Sr2CuO2Cl2: the spin of the quasiparticles in CuO2 planes

Recent photoemission experiments have measured E vs. k for a single hole propagating in antiferromagnetically aligned Sr₂CuO₂Cl₂. Comparisons with (i) the t - t′ - J model, for which the carrier is a spinless vacancy, and (ii) a strong-coupling version of the three-band Emery model, for which the carrier is a S = 1/2 hole moving on the Oxygen sublattice, have demonstrated that if one wishes to describe the quasiparticle throughout the entire first Brillouin zone the three-band model is superior. Here we present a new variational wave function for a single Oxygen hole in the three-band model: it utilizes a classical representation of the antiferromagnetically ordered Cuspin background but explicitly includes the quantum fluctuations of the lowest energy doublet of the Cu-O-Cu bond containing the Oxygen hole. We find that this wave function leads to a quasiparticle dispersion for physical exchange and hopping parameters that is in excellent agreement with the measured ARPES data. We also obtain the average spin of the Oxygen hole, and thus deduce that this spin is only quenched to zero at certain wave vectors, helping to explain the inadequacy of the t - t′ - J model to match the experimentally observed dispersion relation everywhere in the first Brillouin zone.     

Impurity Auger spectra: A probe of the local impurity density of state and the impurity electron—electron interactions

We show that the local impurity density of states and the impurity electron—electron interactions can be obtained from impurity Auger spectra. For a Ag_0.95Pd_0.05 alloy we find 11% Pd(d) character in the Ag d band and Pd(4d-4d) Coulomb interactions which are much larger than the virtual bound state widths.     

Biomimetic synthesis of neodihydrothebaine and bractazonine from thebaine

Photochemical irradiation of the morphinan alkaloid thebaine 1 followed by reduction, affords the dibenz[d,f]azonine alkaloids neodihydrothebaine 2 and bractazonine 3, in a sequence paralleling the proposed biosynthesis of these alkaloids in Papaver bracteatum.