Sterochemical studies on cyclic peptides-VIII. Conformational analysis of hydrogen bonded cyclohexaglycyl molecule with a centre of inversion symmetry

A study on the conformational aspects of cyclo-hexaglycyl having inversion symmetry has been made. The cyclic backbone has been assumed to have two internal 4→1 types of NH... O hydrogen bonds. This molecule has been found to take up two types of conformations designated asA* andB* having nearly the same energy values. The theoretical conformations have been compared with the conformations of cyclohexaglycyl hemihydrate observed in the crystal structure. Two molecules with an approximate inversion symmetry are close to the conformation of the typeB* and two other molecules with exact inversino symmetry correspond nearly to the typesB* andA*. comparison with the theoretically possible conformations of cyclohexaglycyl molecule with 2-fold symmetry has been made. The preference of inversion symmetry and preferred ranges ofψ for glycyl molecules is discussed.

Notations and conventions in molecular spectroscopy: part 3. Permutation and permutation-inversion symmetry notation

The field of Molecular Spectroscopy was surveyed in order to determine a set of conventions and symbols which are in common use in the spectroscopic literature. This document, which is Part 3 in a series, deals with symmetry notation referring to groups that involve nuclear permutations and the inversion operation. Further parts will follow, dealing inter alia with vibration-rotation spectroscopy and electronic spectroscopy.

Wannier functions of a one-dimensional photonic crystal with inversion symmetry

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Correlations between electronic energy bands spin splitting and magnetic profile symmetry of magnetic superlattice

We have theoretically investigated the energy band structures of two typical magnetic superlattices formed by perpendicular or parallel magnetization ferromagnetic stripes periodically deposited on a two-dimensional electron gas (2DEG), where the magnetic profile in the perpendicular magnetization is of inversion anti-symmetry, but of inversion symmetry in parallel magnetization, respectively. We have shown that the energy bands of perpendicular magnetization display the spin-splitting and transverse wave-vector symmetry, while the energy bands of the parallel magnetization exhibit spin degeneration and transverse wave-vector asymmetry. These distinguishing spin-dependent and transverse wave-vector asymmetry features are essential for future spintronics devices applications. (c) 2008 Elsevier B.V. All rights reserved.

Notations and conventions in molecular spectroscopy: part 2. Symmetry notation

The field of Molecular Spectroscopy was surveyed in order to determine a set of conventions and symbols which are in common use in the spectroscopic literature. This document, which is Part 2 in a series, establishes the notations and conventions used for the description of symmetry in rigid molecules, using the Schoenflies notation. It deals firstly with the symmetry operators of the molecular point groups (also drawing attention to the difference between symmetry operators and elements). The conventions and notations of the molecular point groups are then established, followed by those of the representations of these groups as used in molecular spectroscopy. Further parts will follow, dealing inter alia with permutation and permutation-inversion symmetry notation, vibration-rotation spectroscopy and electronic spectroscopy.

Imidazolium galactarate

In the structure of title compound, 2(C3H5N2^+^) C~6~H~8~O~8~^2-^ . 2H~2~O the galactarate dianions have crystallographic inversion symmetry and together with the water molecules of solvation form hydrogen-bonded sheet substructures which extend along the (110) planes in the unit cell. The imidazolium cations link these sheets peripherally down c through carboxyl O...H-N,N'---H...O(hydroxyl) bridges, giving a three-dimensional framework structure.

catena-Poly[[[diaquacobalt(II)]-mu-(3,5-dinitro-2-oxidobenzoato)-kappa3O1,O2:O1'-[tetraaquacobalt(II)]-mu-(3,5-dinitro-2-oxidobenzoato)-kappa3-O1:O1',O2] dihydrate]

In the structure of polymeric title compound, {[Co2(C7H2N2O7)2(H2O)6] . 2H2O}n from the reaction of 3,5-dinitrosalicylic acid with cobalt(II) acetate, both slightly distorted octahedral Co(II) centres have crystallographic inversion symmetry. The coordination sphere about one Co centre comprises four O donors from two bidentate chelate O(phenolate), O(carboxyl) and bridging dianionic ligands and two water molecules [Co-O range, 2.0249(11)-2.1386(14)A] while that about the second Co centre has four water molecules and two bridging carboxyl O donor atoms [Co-O range, 2.0690(14)-2.1364(11)A]. The coordinated water molecules as well as the water molecules of solvation give water-water and water-carboxyl hydrogen-bonding interactions in the three-dimensional framework structure.

Poly[[diaquabis[mu-2-(4-fluorophenoxy)acetato-k2O1:O1']magnesium] 0.4-hydrate]

In the structure of the title compound, [Mg(H2O)2(C8H6FO3)2]n(0.4H2O)n, slightly distorted octahedral MgO6 complex units have crystallographic inversion symmetry, the coordination polyhedron comprising two trans-related water molecules and four carboxyl O-atom donors, two of which are bridging. Within the two-dimensional complex polymer which is parallel to (100), the coordinating water molecules form intermolecular O---H...O hydrogen-bonds with carboxylate and phenoxy O-atom acceptors, as well as with the partial-occupancy solvent water molecules.

Nonequilibrium charge transport in an interacting open system: Two-particle resonance and current asymmetry

We use the Lippman-Schwinger scattering theory to study nonequilibrium electron transport through an interacting open quantum dot. The two-particle current is evaluated exactly while we use perturbation theory to calculate the current when the leads are Fermi liquids at different chemical potentials. We find an interesting two-particle resonance induced by the interaction and obtain criteria to observe it when a small bias is applied across the dot. Finally, for a system without spatial inversion symmetry, we find that the two-particle current is quite different depending on whether the electrons are incident from the left or the right lead.

Bond-order wave phase, spin solitons, and thermodynamics of a frustrated linear spin-1/2 Heisenberg antiferromagnet

The linear spin-1/2 Heisenberg antiferromagnet with exchanges J(1) and J(2) between first and second neighbors has a bond-order wave (BOW) phase that starts at the fluid-dimer transition at J(2)/J(1)=0.2411 and is particularly simple at J(2)/J(1)=1/2. The BOW phase has a doubly degenerate singlet ground state, broken inversion symmetry, and a finite-energy gap E-m to the lowest-triplet state. The interval 0.4 < J(2)/J(1) < 1.0 has large E-m and small finite-size corrections. Exact solutions are presented up to N = 28 spins with either periodic or open boundary conditions and for thermodynamics up to N = 18. The elementary excitations of the BOW phase with large E-m are topological spin-1/2 solitons that separate BOWs with opposite phase in a regular array of spins. The molar spin susceptibility chi(M)(T) is exponentially small for T << E-m and increases nearly linearly with T to a broad maximum. J(1) and J(2) spin chains approximate the magnetic properties of the BOW phase of Hubbard-type models and provide a starting point for modeling alkali-tetracyanoquinodimethane salts.

Quantum Phase Diagram of One-Dimensional Spin and Hubbard Models with Transitions to Bond Order Wave Phases

Similar quantum phase diagrams and transitions are found for three classes of one-dimensional models with equally spaced sites, singlet ground states (GS), inversion symmetry at sites and a bond order wave (BOW) phase in some sectors. The models are frustrated spin-1/2 chains with variable range exchange, half-filled Hubbard models with spin-independent interactions and modified Hubbard models with site energies for describing organic charge transfer salts. In some range of parameters, the models have a first order quantum transition at which the GS expectation value of the sublattice spin < S-A(2)> of odd or even-numbered sites is discontinuous. There is an intermediate BOW phase for other model parameters that lead to two continuous quantum transitions with continuous < S-A(2)>. Exact diagonalization of finite systems and symmetry arguments provide a unified picture of familiar 1D models that have appeared separately in widely different contexts.

Quantum Phase Diagram of One-Dimensional Spin and Hubbard Models with Transitions to Bond Order Wave Phases

Similar quantum phase diagrams and transitions are found for three classes of one-dimensional models with equally spaced sites, singlet ground states (GS), inversion symmetry at sites and a bond order wave (BOW) phase in some sectors. The models are frustrated spin-1/2 chains with variable range exchange, half-filled Hubbard models with spin-independent interactions and modified Hubbard models with site energies for describing organic charge transfer salts. In some range of parameters, the models have a first order quantum transition at which the GS expectation value of the sublattice spin < S-A(2)> of odd or even-numbered sites is discontinuous. There is an intermediate BOW phase for other model parameters that lead to two continuous quantum transitions with continuous < S-A(2)>. Exact diagonalization of finite systems and symmetry arguments provide a unified picture of familiar 1D models that have appeared separately in widely different contexts.

Spin-Hall effect in the generalized honeycomb lattice with Rashba spin-orbit interaction

We study the spin-Hall effect in a generalized honeycomb lattice, which is described by a tight-binding Hamiltonian including the Rashba spin-orbit coupling and inversion-symmetry breaking terms brought about by a uniaxial pressure. The calculated spin-Hall conductance displays a series of exact or approximate plateaus for isotropic or anisotropic hopping integral parameters, respectively. We show that these plateaus are a consequence of the various Fermi-surface topologies when tuning epsilon(F). For the isotropic case, a consistent two-band analysis, as well as a Berry-phase interpretation. are also given. (C) 2009 Elsevier B.V. All rights reserved.

In-plane optical anisotropy in asymmetric Si1-xGex/Si/Si1-yGey superlattices

A trilayer asymmetric superlattice, Si/Si1-xGex/Si1-yGey, is proposed, in which the broken inversion symmetry makes the microstructure optically biaxial; in particular, inequivalent interfaces in this heterostructure may cause a polarization ratio as large as about 2.5% in the absence of an external field. The electronic structure and absorption spectra for two types of trilayer superlattice with different parameters are calculated by use of the tight-binding model; the findings indicate the importance of the carrier confinement for the anisotropy value. The effect of external electric field on the optical anisotropy for such structures has also been discussed, and a Pockels coefficient of 10-9 cm V-1 estimated.

Hydrothermal Synthesis and Luminescence of Eu-Doped Ba0.92Y2.15F8.29 Submicrospheres

The nonstoichimetric Ba0.92Y2.15F8.29 submicrospheres that piled up by nanoparticles have been prepared via a solution-based method in a hydrothermal environment. The size distribution of the submicrospheres could be tuned by varying the amount of BaCl2. The fluoride source NaBF4 plays an important role in the formation of the submicrospheres. The chelator ethylenediaminetetraacetic acid regulates the growth of the primary nanoparticles as well as the aggregated submicrospheres. The photoluminescence properties of different concentrations of Eu3+-doped Ba0.92Y2.15F8.29 were investigated and the results revealed that the 8% concentration of Eu3+ ions is the optimum doping concentration and the Y3+ ions occupy the site of inversion symmetry.