Zinc(II) mediated imine-enamine tautomerization

Reduction of imine-anthracenone compounds selectively produces secondary alcohols leaving the external imine group unreacted. Addition of the Zn(II) ion induces a metal-mediated imine-enamine tautomerization reaction that is selective for Zn(II), a new fluorescence detection method not previously observed for this important cation.     

Three Types of Induced Tryptophan Optical Activity Compared in Model Dipeptides: Theory and Experiment

The tryptophan (Trp) aromatic residue in chiral matrices often exhibits a large optical activity and thus provides valuable structural information. However, it can also obscure spectral contributions from other peptide parts. To better understand the induced chirality, electronic circular dichroism (ECD), vibrational circular dichroism (VCD), and Raman optical activity (ROA) spectra of Trp‐containing cyclic dipeptides c‐(Trp‐X) (where X=Gly, Ala, Trp, Leu, nLeu, and Pro) are analyzed on the basis of experimental spectra and density functional theory (DFT) computations. The results provide valuable insight into the molecular conformational and spectroscopic behavior of Trp. Whereas the ECD is dominated by Trp π–π* transitions, VCD is dominated by the amide modes, well separated from minor Trp contributions. The ROA signal is the most complex. However, an ROA marker band at 1554 cm^?1 indicates the local χ₂ angle value in this residue, in accordance with previous theoretical predictions. The spectra and computations also indicate that the peptide ring is nonplanar, with a shallow potential so that the nonplanarity is primarily induced by the side chains. Dispersion‐corrected DFT calculations provide better results than plain DFT, but comparison with experiment suggests that they overestimate the stability of the folded conformers. Molecular dynamics simulations and NMR results also confirm a limited accuracy of the dispersion‐DFT model in nonaqueous solvents. Combination of chiral spectroscopies with theoretical analysis thus significantly enhances the information that can be obtained from the induced chirality of the Trp aromatic residue.     

Measurement of the parity-violating asymmetry in inclusive electroproduction of π- near the Δ0 resonance

The parity-violating (PV) asymmetry of inclusive π- production in electron scattering from a liquid deuterium target was measured at backward angles. The measurement was conducted as a part of the G0 experiment, at a beam energy of 360 MeV. The physics process dominating pion production for these kinematics is quasifree photoproduction off the neutron via the Δ0 resonance. In the context of heavy-baryon chiral perturbation theory, this asymmetry is related to a low-energy constant d(Δ)- that characterizes the parity-violating γNΔ coupling. Zhu et al. calculated d(Δ)- in a model benchmarked by the large asymmetries seen in hyperon weak radiative decays, and predicted potentially large asymmetries for this process, ranging from A(γ)-=-5.2 to +5.2 ppm. The measurement performed in this work leads to A(γ)-=-0.36±1.06±0.37±0.03 ppm (where sources of statistical, systematic and theoretical uncertainties are included), which would disfavor enchancements considered by Zhu et al. proportional to V(ud)/V(us). The measurement is part of a program of inelastic scattering measurements that were conducted by the G0 experiment, seeking to determine the N-Δ axial transition form factors using PV electron scattering.     

New measurements of high-momentum nucleons and short-range structures in nuclei

We present new measurements of electron scattering from high-momentum nucleons in nuclei. These data allow an improved determination of the strength of two-nucleon correlations for several nuclei, including light nuclei where clustering effects can, for the first time, be examined. The data also include the kinematic region where three-nucleon correlations are expected to dominate.     

Diameter of random spanning trees in a given graph

Motivated by the observation that the sparse tree‐like subgraphs in a small world graph have large diameter, we analyze random spanning trees in a given host graph. We show that the diameter of a random spanning tree of a given host graph G is between and with high probability., where c and c′ depend on the spectral gap of G and the ratio of the moments of the degree sequence. For the special case of regular graphs, this result improves the previous lower bound by Aldous by a factor of logn. Copyright © 2011 John Wiley Periodicals, Inc. J Graph Theory 69: 223–240, 2012     

Magnetic structure variation in manganese-oxide clusters

Negative-ion photoelectron spectroscopy and ab initio simulations are used to study the variation in magnetic structure in Mn(x)O(y) (x = 3, 4[semicolon] y = 1, 2) clusters. The ferrimagnetic and antiferromagnetic ground-state structures of Mn(x)O(y) are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn(3) and Mn(4). Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags, which possess the same spin multiplicity but different arrangements of local moments, do contribute additional features and peak broadening in the photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate computational prediction of the spectra.     

m-Fold Hypergeometric Solutions of Linear Recurrence Equations Revisited

We present two algorithms to compute m-fold hypergeometric solutions of linear recurrence equations for the classical shift case and for the q-case, respectively. The first is an m-fold generalization and q-generalization of the algorithm by van Hoeij (Appl Algebra Eng Commun Comput 17:83–115, 2005; J. Pure Appl Algebra 139:109–131, 1998) for recurrence equations. The second is a combination of an improved version of the algorithms by Petkovšek (Discrete Math 180:3–22, 1998; J Symb Comput 14(2–3):243–264, 1992) for recurrence and q-recurrence equations and the m-fold algorithm from Petkovšek and Salvy (ISSAC 1993 Proceedings, pp 27–33, 1993) for recurrence equations. We will refer to the classical algorithms as van Hoeij or Petkovšek respectively. To formulate our ideas, we first need to introduce an adapted version of an m-fold Newton polygon and its characteristic polynomials for the classical case and q-case, and to prove the important properties in this case. Using the data from the Newton polygon, we are able to present efficient m-fold versions of the van Hoeij and Petkovšek algorithms for the classical shift case and for the q-case, respectively. Furthermore, we show how one can use the Newton polygon and our characteristic polynomials to conclude for which m ? \mathbbN{m\in \mathbb{N}} there might be an m-fold hypergeometric solution at all. Again by using the information obtained from the Newton polygon, the presentation of the q-Petkovšek algorithm can be simplified and streamlined. Finally, we give timings for the ‘classical’ q-Petkovšek, our q-van Hoeij and our modified q-Petkovšek algorithm on some classes of problems and we present a Maple implementation of the m-fold algorithms for the q-case.     

Critical temperature oscillations and reentrant superconductivity due to the FFLO like state in F/S/F trilayers

Ferromagnet/Superconductor/Ferromagnet (F/S/F) trilayers, in which the establishing of a Fulde‐Ferrell Larkin‐Ovchinnikov (FFLO) like state leads to interference effects of the superconducting pairing wave function, form the core of the superconducting spin valve. The realization of strong critical temperature oscillations in such trilayers, as a function of the ferromagnetic layer thicknesses or, even more efficient, reentrant superconductivity, are the key condition to obtain a large spin valve effect, i.e. a large shift in the critical temperature. Both phenomena have been realized experimentally in the Cu₄₁Ni₅₉/Nb/Cu₄₁Ni₅₉ trilayers investigated in the present work.     

Global Solutions to a Penrose–Fife Phase-field Model Under Flux Boundary Conditions for the Inverse Temperature

In this paper, we study an initial-boundary value problem for a system of phase-field equations arising from the Penrose–Fife approach to model the kinetics of phase transitions. In contrast to other recent works in the field, the correct form of the boundary condition for the temperature field is assumed which leads to additional difficulties in the mathematical treatment. It is demonstrated that global existence of strong solutions can be shown under essentially the same assumptions on the data as in the previous papers where a simplified boundary condition for the heat exchange with the surrounding medium has been used.