bluuebunny/crossref_metadata_2025 huggingface dataset:
Perhexiline promotes HER3 ablation through receptor internalization and inhibits tumor growth
Authors: Ren Xiu-Rong , Wang Jiangbo , Osada Takuya , Mook Robert A , Morse Michael A , Barak Larry S , Lyerly Herbert Kim , Chen Wei
Published: February 2015

Introduction

Human epidermal growth factor receptor HER3 has been implicated in promoting the aggressiveness and metastatic potential of breast cancer. Upregulation of HER3 has been found to be a major mechanism underlying drug resistance to EGFR and HER2 tyrosine kinase inhibitors and to endocrine therapy in the treatment of breast cancer. Thus, agents that reduce HER3 expression at the plasma membrane may synergize with current therapies and offer a novel therapeutic strategy to improve treatment.

Methods

We devised an image-based screening platform using membrane localized HER3-YFP to identify small molecules that promote HER3 internalization and degradation. In vitro and in vivo tumor models were used to characterize the signaling effects of perhexiline, an anti-anginal drug, identified by the screening platform.

Results

We found perhexiline, an anti-anginal drug, selectively internalized HER3, decreased HER3 expression, and subsequently inhibited signaling downstream of HER3. Consistent with these results, perhexiline inhibited breast cancer cell proliferation in vitro and tumor growth in vivo.

Conclusions

This is the first demonstration that HER3 can be targeted with small molecules by eliminating it from the cell membrane. The novel approach used here led to the discovery that perhexiline ablates HER3 expression, and offers an opportunity to identify HER3 ablation modulators as innovative therapeutics to improve survival in breast cancer patients.
Transcriptome analysis of ageing in uninjured human Achilles tendon
Authors: Peffers Mandy Jayne , Fang Yongxiang , Cheung Kathleen , Wei Tim Koh Jia , Clegg Peter David , Birch Helen Lucy
Published: February 2015

Introduction

The risk of tendon injury and disease increases significantly with increasing age. The aim of the study was to characterise transcriptional changes in human Achilles tendon during the ageing process in order to identify molecular signatures that might contribute to age-related degeneration.

Methods

RNA for gene expression analysis using RNA-Seq and quantitative real-time polymerase chain reaction analysis was isolated from young and old macroscopically normal human Achilles tendon. RNA sequence libraries were prepared following ribosomal RNA depletion, and sequencing was undertaken by using the Illumina HiSeq 2000 platform. Expression levels among genes were compared by using fragments per kilobase of exon per million fragments mapped. Differentially expressed genes were defined by using Benjamini-Hochberg false discovery rate approach (P <0.05, expression ratios 1.4 log2 fold change). Alternative splicing of exon variants were also examined by using Cufflinks. The functional significance of genes that showed differential expression between young and old tendon was determined by using ingenuity pathway analysis.

Results

In total, the expression of 325 transcribed elements, including protein-coding transcripts and non-coding transcripts (small non-coding RNAs, pseudogenes, long non-coding RNAs and a single microRNA), was significantly different in old compared with young tendon (±1.4 log2 fold change, P <0.05). Of these, 191 were at higher levels in older tendon and 134 were at lower levels in older tendon. The top networks for genes differentially expressed with tendon age were from cellular function, cellular growth, and cellular cycling pathways. Notable differential transcriptome changes were also observed in alternative splicing patterns. Several of the top gene ontology terms identified in downregulated isoforms in old tendon related to collagen and post-translational modification of collagen.

Conclusions

This study demonstrates dynamic alterations in RNA with age at numerous genomic levels, indicating changes in the regulation of transcriptional networks. The results suggest that ageing is not primarily associated with loss of ability to synthesise matrix proteins and matrix-degrading enzymes. In addition, we have identified non-coding RNA genes and differentially expressed transcript isoforms of known matrix components with ageing which require further investigation.
Estrogen regulates T helper 17 phenotype and localization in experimental autoimmune arthritis
Authors: Andersson Annica , Stubelius Alexandra , Karlsson Merja Nurkkala , Engdahl Cecilia , Erlandsson Malin , Grahnemo Louise , Lagerquist Marie K , Islander Ulrika
Published: February 2015

Introduction

The incidence and progression of many autoimmune diseases are sex-biased, which might be explained by the immunomodulating properties of endocrine hormones. Treatment with estradiol potently inhibits experimental autoimmune arthritis. Interleukin-17-producing T helper cells (Th17) are key players in several autoimmune diseases, particularly in rheumatoid arthritis. The aim of this study was to investigate the effects of estrogen on Th17 cells in experimental arthritis.

Methods

Ovariectomized DBA/1 mice treated with 17β-estradiol (E2) or placebo were subjected to collagen-induced arthritis (CIA), and arthritis development was assessed. Th17 cells in joints and lymph nodes were studied by flow cytometry. Lymph node Th17 cells were also examined in ovariectomized estrogen receptor α–knockout mice (ERα−/−) and wild-type littermates, treated with E2 or placebo and subjected to antigen-induced arthritis.

Results

E2-treated mice with established CIA showed reduced severity of arthritis and fewer Th17 cells in joints compared with controls. Interestingly, E2-treated mice displayed increased Th17 cells in lymph nodes during the early phase of the disease, dependent on ERα. E2 increased the expression of C-C chemokine receptor 6 (CCR6) on lymph node Th17 cells as well as the expression of the corresponding C-C chemokine ligand 20 (CCL20) within lymph nodes.

Conclusions

This is the first study in which the effects of E2 on Th17 cells have been characterized in experimental autoimmune arthritis. We report that E2 treatment results in an increase of Th17 cells in lymph nodes during the early phase of arthritis development, but leads to a decrease of Th17 in joints during established arthritis. Our data suggest that this may be caused by interference with the CCR6-CCL20 pathway, which is important for Th17 cell migration. This study contributes to the understanding of the role of estrogen in the development of autoimmune arthritis and opens up new fields for research concerning the sex bias in autoimmune disease.
Review of Alexandros Nafpliotis's Britain and the Greek Colonels: Accommodating the Junta in the Cold War
Authors: Skalidakis Yannis
Published: February 2015

Review of Alexandros Nafpliotis, Britain and the Greek Colonels: Accommodating the Junta in the Cold War. London: IB Tauris, 2013. 307 pp.
Review of Photini Danou's "Προδότες της Βασίλισσας και του Ἐθνους". Καθολικισμός και λόγος περί προδοσίας στην ελισαβετιανή προπαγάνδα (1558-1585)
Authors: Kasdagli Aglaia E.
Published: February 2015

Photini Danou, «Προδότες της Βασίλισσας και του Ἐθνους». Καθολικισμός και λόγος περί προδοσίας στην ελισαβετιανή προπαγάνδα (1558-1585) ['Traitors to the queen and the nation': Catholicism and discourse about treason in Elizabethan propaganda, 1558-1585], Athens 2013: Herodotos, 518 pp.
Weighted Almost Stochastic Dominance: Revealing the Preferences of Most Decision Makers in the St. Petersburg Paradox
Authors: Tan Chin Hon
Published: February 2015

There are instances where “most” individuals prefer one prospect over another in practice, but such preferences are not revealed by conventional stochastic dominance rules. Almost stochastic dominance aims to reveal such preferences. However, almost stochastic dominance does not reveal the preferences observed in the St. Petersburg paradox. In this paper, we generalize the conditions of almost stochastic dominance by introducing a weighting function and illustrate how our proposed condition reveals the preferences of most individuals in the St. Petersburg paradox.
A prospective outcome study of patients with profound combined immunodeficiency (P-CID)
Authors: Speckmann Carsten , Uhlmann Annette , Doerken Sam , Wolkewitz Martin , Pohl Annette , Ehl Stephan
Published: February 2015

This is a prospective outcome study of patients with profound combined immunodeficiency (P-CID) (study number DRKS00000497).

Combined immunodeficiencies (CID) are a heterogeneous group of inherited immune disorders with impaired T-cell development and (or) function manifesting through increased susceptibility to infections and (or) immune dysregulation. They can be delineated from severe CID (SCID) by their manifestation beyond the first year of life. Profound CID (P-CID) is a potentially life-threatening form of CID, in which stem cell transplant (SCT) is a relevant consideration at diagnosis.

The primary objective of the study is to provide natural history data on patients with P-CID, irrespective of whether they undergo hematopoietic stem cell transplant (HSCT) or not. The goals are to determine survival, the frequency of severe events, and quality of life (QOL) 5 years after study inclusion.

The secondary objective is to develop a risk model for P-CID patients. The model is developed from a set of clinical and laboratory parameters obtained at diagnosis, at study inclusion, and yearly thereafter.

The tertiary objectives of this study are to determine the effects of donor, recipient, and treatment factors on the outcome of HSCT. The goal is to determine the quality of engraftment and immunological reconstitution and to determine the effects of these parameters on clinical outcome.

The main hypothesis is that P-CID patients undergoing early HSCT have a better 5-year survival rate than patients who undergo late HSCT or are not transplanted.

This is a prospective multi-centre international cohort study (observational study).

Enrolled patients will be evaluated and treated according to local institutional protocols. They will receive comparable baseline and follow-up evaluations across all participating centres, irrespective of the therapeutic strategy at the individual site.

There will be at least 6 study visits (scheduled yearly) for all patients. Because of the variable history prior to study inclusion, a morbidity score is determined for each patient at study visit 1. For those patients undergoing HSCT, an additional 6 month post-HSCT visit will be scheduled. The study visits will document immunological parameters, severe events including major infections, and major manifestations of immune dysregulation, severe transplant-related events, and QOL.
Inverse scattering problem for the nonstationary Dirac
equation on the half-plane
Authors: Ismailov Mansur I.
Published: February 2015

In this paper, the inverse scattering problem for the nonstationary Dirac
system on the half-plane is considered. The uniqueness criterion for the
inverse scattering problem in terms of boundary condition is described and
the restoration of the potential from the scattering operator is proved.
Jeffrey O’Connell and the Compensation Principle in Accident Law: Institutional and Intellectual Perspectives
Authors: Rabin Robert L.
Published: February 2015

In this essay, I will attempt to locate the principles that animated the career of Jeffrey O’Connell in a larger context of examining the role of compensation in accident law. In
Intensity Analysis and Luminescence Spectra of Non-Aqueous Solutions of Europium Compounds
Authors: Legendziewicz Janina , Oczko Grażyna , Stręk Wiesław
Published: February 2015

The oscillator strengths of the f-f transitions as well the fluorescence spectra for europium Perchlorate, chloride and nitrate in mono- and disubstituted amides have been measured. The Judd-Ofelt parameters are calculated. The formation of inner-sphere europium complexes is discussed on the basis of intensity analysis of the absorption and luminescence spectra. In mono- and disubstituted amides solutions the f-f transitions of Eu+3 have been analysed and the three parameters fitted with satisfactory accuracy. Among all f-f transitions the hypersensitive ones in absorption 7 F0 → 5 D0 and fluorescence 5 D0 → 7 F2 varied most markedly. From an analysis of the data it was concluded that only Eu(NO3)3 and EUCl3 in DMF form inner-sphere complexes. At low concentration of EUCl3 in DMF the predominant form is [EuCl(DMF)y−1]+2 , whereas at high concentration the predominant form is [EUCl2(DMF)y−2]+1 . The intensity of the hypersensitive bands decreases with increasing EUC1 3 concentration, contrary to the common opinion that complexation increases the intensity of hypersensitive bands.
Structural Investigation of the Metallic Glasses Mg85.5Cu14.5 and Mg70Zn30
Authors: Nassif E. , Lamparter P. , Sperl W. , Steeb S.
Published: February 2015

The total structure factors as well as the total pair correlation functions for amorphous Mg85.5Cu14.5 (by neutron and X-ray diffraction) and for amorphous Mg70Zn30 (by X-ray diffraction) were determined. Both alloys show similar chemical short range order effects. From the total pair correlation function of the Mg85.5Cu14.5 glass, partial coordination numbers and atomic distances could be extracted. Comparison with the structure of crystalline Mg2Cu suggests that the short range order around the copper atoms is similar in the amorphous and the crystalline phase. The densities of both amorphous alloys were measured yielding negative excess volumina.
Molecular Orbital Study on the Interaction of Ni and Cu Atoms with Oxygen-Containing Organic Ligands and Its Implication to Adsorption
Authors: Itoh Hiroyuki
Published: February 2015

The interactions of Ni and Cu atoms with CH3OH and H2CO ligands were studied by means of ab initio MO calculations. The metal atom-ligand bond length is shorter for Ni than for Cu. Correspondingly, the binding energy is larger for Ni than for Cu. The difference in adsorptive properties of Ni and Cu is explained by the difference in their electronic structures. Alloying effects are discussed. The interaction of the Cu atom with the CH3O radical is also calculated.
Formation of BrO2 in the Belousov-Zhabotinsky-System Reaction of Aliphatic Alcohols with Bromate
Authors: Försterling H. D. , Lamberz H. J. , Schreiber H.
Published: February 2015

BrO2 was found as an intermediate in the reaction of bromate with alcohols (e.g. methanol, isopropanol, allylalcohol) or ketones (e.g. acetone). This reaction may be important for the understanding of bromate driven oscillators.
Schwingungseigenschaften der Tetrahalogenooxotechnetate (V) / Vibrational Properties of the Tetrahalogenooxotechnetates ( V)
Authors: Baran Enrique J. , Cabello Carmen I.
Published: February 2015

A complete assignment of previously reported vibrational spectra of the TcOX4
- (X = Cl, Br, I) anions is proposed. Based on this assignment, force constants and mean amplitudes of vibration are evaluated and the most prominent aspects of the vibrational behaviour and structural charac­teristics of these species are discussed.
The Rotational Spectra of Fluorinated Acetonitriles; 14N-nuclear Quadrupole Hyperfine Structures Measured with a Microwave Fourier Transform Spectrometer
Authors: Kasten W. , Dreizler H. , Job Brian E. , Sheridan John
Published: February 2015

The microwave spectra of CF3CN, CH2FCN, CHDFCN, CD2FCN and CHF2CN have been measured and analysed. The nuclear quadrupole hyperfine splittings due to 14N have been measured by Microwave Fourier Transform spectroscopy. The nuclear quadrupole coupling constants, transformed to the bonding axis systems of the C-C ≡ N groups, are shown to be in accord with structural predictions of the p-electron populations at the nitrogen atom.
Die Wasserstoff-Palladium-Bindung bei Adsorption des Wasserstoffs an den (100)-und (111)-Oberflächen sowie Diffusion und Absorption im Kristallgitter aus der Sicht der SW-Xα-Methode / Investigation of the hydrogen-palladium bond of hydrogen being adsorbed on the (100)- and (111)-surfaces, diffusing and being absorbed in the crystal-lattice using the SW-Xα-method
Authors: Fritsche Hans-Gerhard
Published: February 2015

SW-Xα-calculations pf PdnH-and Pdn-clusters of Oh -, Td -, C4v -and C3v -symmetry are carried out to investigate the bonding mechanism of hydrogen being chemisorbed at the (100)- and (111)-surfaces, entering the lattice and being absorbed at interstitial sites. Densities of states, local electron densities, spherical electron densities, integral electron charges as well as maps of the main H-Pd bonding orbital are compared in order to characterize the hydrogen-palladium bond.
On Anomalous Plasma Transport as a Wiener Process
Authors: Salat A.
Published: February 2015

A recent theory by Molvig et al. on particle transport in turbulent fields with overlapping island structure is critically reviewed. An inconsistency in the derivation of the diffusion coefficient D from the assumption of a Wiener process is pointed out and corrected. In the region ΔΩ • τK ≪ 1 the results if properly interpreted are unchanged. For ΔΩ • τK ≪ 1 the results differ (ΔΩ = particle velocity/mode correlation length, τK = "randomization" time). Computer experiments are performed to support the critical arguments
Diode Laser Spectrum of HCCCN: CN Stretching Band
Authors: Yamada Koichi , Best Regina , Winnewisser G.
Published: February 2015

The ν2 vibration-rotation band of cyanoacetylene. HCCCN, has been studied by diode laser spectroscopy in the wavenumber region from 2240 cm-1 to 2290 cm-1. In addition to the fundamental band we have assigned hot bands arising from v7 = 1. 2. and 3 states and from v6 = 1 state. In these hot bands splittings due to l-type doubling and l-type resonance were clearly observed. The transition wavenumbers were measured precisely, with an estimated error of 0.001 cm-1. Their analysis simultaneously with the microwave data allowed an accurate determination of the band origin v0 = 2273.99539(11) cm-1, the rotational constant B′ = 4527.4861 (28) MHz. and the centrifugal distortion constant D′ = 0.53547(43) kHz.
Topological Studies on Heteroconjugated Molecules. A New Pairing Theorem
Authors: Gutman Ivan
Published: February 2015

It is shown that the pairing property of Hückel molecular orbital energy levels holds also in the case of certain conjugated molecules containing heteroatoms.
Vibrational Spectraand Force Constants of Symmetric Tops,XXXII [1]. High Resolution Infrared Investigation of Unstable H3SnCl in the ν1/v4 Region Near 1900 cm-1
Authors: Betzel Martina , Bürger Hans , Schulz Petra
Published: February 2015

The infrared spectra in the ν1/v4 region near 1900 cm-1 of natural H3SnCl and monoisotopic H3
116Sn35Cl have been recorded with a resolution of 0.04 cm-1. Isotopic and rotational fine structure has been resolved, and a rotational analysis based on 472 lines, σ(J, K) - 4.3x 10-3 cm-1, has been performed, ν1, and v4 (v0 = 1917.1932(7) and 1924.6790(4) cm-1 respectively in H3
116Sn35Cl) interact weakly by Coriolis x, y resonance, |ζ y
l,4| ~ 0.019. No further perturbations of ν1 and v4 were observed. The tin isotopic shift of v4 is significant, Δν4 relative to 116Sn being -0.170(6) and -0.326(6) cm-1 respectively for 118Sn and 120Sn. The hot band (ν3 + ν4) - ν3 has been observed, x34 = + 0.423(5) cm-1.
Nuclear Magnetic Resonance Investigations in Liquid In-Ni Alloys
Authors: Senel I. , Ploumbidis D.
Published: February 2015

Measurements of the 115In Knight shift and the NMR linewidth in liquid In-Ni have been carried out over the concentration range (0-50) at.% Ni at high temperatures. With changes of the Ni concentration important changes occur in the hyperfine interactions referring to 115In. The experimental results for higher Ni concentrations are in good agreement with a model involving a significant d-d exchange interaction.
Model Calculations on One-Dimensional (1D) Poly-Decker Sandwich Compounds. A Crystal Orbital Investigation Based on the Tight-Binding Formalism
Authors: Böhm Michael C.
Published: February 2015

The band structures of 11 one-dimensional (ID) poly-decker sandwich compounds with dif­ferent transition metal centers M (M = Mn, Fe, Co, Ni, Cu, Zn) and a variety of fivemembered π ligands L from the cyclopentadienyl moiety (C5H5) to the pure boron ring B5H5 have been studied by means of a semiempirical crystal orbital procedure based on the INDO approxima­tion in order to allow a priori predictions on possible semiconducting or conducting low-dimen­sional materials composed by ML fragments. To determine the (numerically) different self­energy corrections (i.e. long-range and short-range “correlations”) in the transition metal 3d spines and the ligand backbones approximate quasi-particle shifts have been employed for the correction of the Hartree-Fock (HF) band energies. The band structure properties (e.g., dispersion curves, density of states distributions, effective mass parameters, propagation times of charge carriers) are discussed in the light of the semiempirical tight-binding approach. It is shown that the forbidden band gaps are reduced with an increasing number of B atoms in the π ligands. The gap in the Mn(C5H5) stack amounts to 8.27 eV, while overlapping dispersion curves are predicted in the Zn(B5H5) derivative. This model polymer is the only intrinsic conductor in the series of the studied ID metallocenes; all other compounds require injected charge carriers (electrons or holes) in order to achieve partially filled bands. Injected holes in the Mn or Fe backbones lead to ID materials with conducting 3d spines; the charge transfer in this regime is best described as some type of hopping motion. The remaining poly-decker strands belong to the class of organic metals (injected carriers) with conductive pathways that are formed by diffuse ligand states leading to transfer processes that can be rationalized in terms of a band picture. The rotational profiles and the magnitudes of intracell and intercell interactions are also studied. The band structure properties (band gaps, characters of the valence and conduction bands) depend critically on the mutual orientations between neighbouring unit cells in the case of ligands with low spatial symmetries. General rules and strategies for synthetic approaches to organometallic ID materials containing 3d centers with small or vanishing band gaps are formulated.
High Temperature Study of Molecular Motion in Polyphenylene Sulfide by Thermally Stimulated Currents
Authors: Jurga Jan , Hruszka Przemysław , Hilczer Bożena , Kułek Jan
Published: February 2015

Thermally stimulated currents (TSC) in polyphenylene sulfide were measured in unpolarized and polarized samples. The TSC thermograms show a rapid increase in current at about 200 °C with an activation energy of about 1.6 eV. Additionally, in polarized samples a peak at about 150 °C related with the reorientational motions of the chain was found.
Magnetic Properties of Diaquabis(phenoxyacetato)manganese(II) and Related Complexes
Authors: Asaji Tetsuo , Aoki Kazumasa , Nakamura Daiyu
Published: February 2015

The magnetic susceptibilities of diaquabis(phenoxyacetato)manganese(II), diaquabis(p-chlorophenoxyacetato) manganese(II), and diaquabis(phenoxyacetato)cobalt(II) were determined in a temperature region below 77 K. The temperature dependence of the magnetic susceptibility observed for the first two manganese(II) complexes shows a broad maximum near 2 K. which can be interpreted as arising from two-dimensional Heisenberg antiferromagnets with S = 5/2. The magnetic susceptibility of the cobalt(II) complex obeys the Curie-Weiss law showing the presence of a ferromagnetic interaction between neighboring cobalt(II) ions. For diaquabis( phenoxyacetato)manganese(II), a magnetic phase transition from a disordered to an antiferromagnetic ordered state was located at 1.633 ± 0.005 K from the sharp maximum of the magnetic susceptibility.
Mechanism of the Effect of a Resonant Microwave Field on Triplet-Triplet Annihilation Between Unlike Triplet Species
Authors: Pasimeni L.
Published: February 2015

The intensity of the DF-ODMR spectrum has been derived when unlike triplets contribute to the annihilation process (heterofusion). Resonant microwave transitions that perturb the spin levels of the triplet pair and of the species diffusing separately (free species) were considered. In the latter case the DF-ODMR signals are negative at any orientation of the magnetic field. The spectra of single crystals of the Diphenylacetylene(DPA)-TCNB complex support the theoretical expectations
Optical Absorption Spectra of Phosphonyl Radicals
Authors: Sumiyoshi T. , Henne A. , Lechtken P. , Schnabel W.
Published: February 2015

Upon UV-irradiation, various phosphine oxides of the general structure I were found to be fragmented readily into free radicals I′ and I″

Laser flash photolysis studies revealed that radicals of type I" with R2 and/or R3 being phenyl groups possess a strong absorption band with a maximum around 330 nm. ε335nm= 1.9×104 1/mol cm was estimated for diphenyl phosphonyl radicals (Ph2P = O).
Photolumineszenz und Energietransfer in Seltenerd-aktivierten Granat Gd3Te2Li3O12 / Photolwninescence and Energy Transfer in the Rare Earth Activated Garnet Gd3Te2Li3O12
Authors: Köngeter B. , Kemmler-Sack S.
Published: February 2015

By activation of the cubic garnet host lattice Gd3Te2Li3O12 with trivalent rare earth ions the most intense visible emission is observed for Ln3+ = Eu, Tb. Energy transfer from Gd3+ to Sm3+, Eu3+ or Dy3+, from Tb3+ to Eu3+ and from Er3+ to Tm3+ has been found to occur. The luminescence properties are strongly influenced by the substitution of Te6+ by W6+ (systems Gd3-xLnxTe2-yWyLi3O12)
Inverse Methods and Relative Nuclear Radii
Authors: Hefter E. F. , Mitropolsky I. A.
Published: February 2015

Inverse methods are applied to the nuclear bound-state problem. Considering only the self-interactions of these states analytical solutions results for potentials and densities. The simplest possible approximation to the full expression yields immediately ⊿R0i
2 ≡ 〈r2 (Ai)〉 - 〈r2 (A0)〉 ~ - [B (Ai) - B (A0)] for the differences in the squared nuclear radii as functions of the respective binding energies per nucleon, B (Ai).
Refractive Index of Molten LaCl3-KCl, LaCl3-NaCl, and LaCl3-CaCl2 Mixtures
Authors: Igarashi K. , Iwadate Y. , Mochinaga J. , Kawamura K.
Published: February 2015

The refractive indexes of molten LaCl3-KCl, LaCl3-NaCl, and LaCl3-CaCl2 mixtures were measured goniometrically for nine wavelengths and represented by empirical formulas as functions of both temperature and wavelength. According to the obtained formulas and the molar volume data, the molar refractivities and the electronic polarizabilities were estimated.
Symmetry Violations in Partially Oxidized One-Dimensional (1D)Transition Metal Polymers. Metal-Ligand-Metal(M-L-M) Bridged Systems
Authors: Böhm Michael C.
Published: February 2015

The band structure of the metal-ligand-metal (M-L-M) bridged quasi one-dimensional (1D) cyclopentadienylmanganese polymer, MnCp 1, has been studied in the unoxidized state and in a partly oxidized modification with one electron removed from each second MnCp fragment. The tight-binding approach is based on a semiempirical self-consistent-field (SCF) Hartree-Fock (HF) crystal orbital (CO) model of the INDO-type (intermediate neglect of differential overlap) combined with a statistical averaging procedure which has its origin in the grand canonical ensemble. The latter approximation allows for an efficient investigation of violations of the translation symmetries in the oxidized 1D material. The oxidation process in 1 is both ligand- and metal-centered (Mn 3d-2 states). The mean-field minimum corresponds to a charge density wave (CDW) solution with inequivalent Mn sites within the employed repeat-units. The symmetry adapted solution with electronically identical 3d centers is a maximum in the variational space. The coupling of this electronic instability to geometrical deformations is also analyzed. The ligand amplitudes encountered in the hole-state wave function prevent extremely large charge separations between the 3d centers which are found in ID systems without bridging moieties (e.g. Ni(CN)2-
5 chain). The symmetry reduction in oxidized 1 is compared with violations of spatial symmetries in finite transition metal derivatives and simple solids. The stabilization of the valence bond-type (VB) solution is physically rationalized (i.e. left-right correlations between the 3d centers). The computational results derived for 1 are generalized to oxidized transition metal chains with band occupancies that are simple fractions of the number of stacking units and to 1D systems that deviate from this relation. The entropy-influence for temperatures T ≠ 0 is shortly discussed (stabilization of domain or cluster structures).
Langmuir's Helium-Like Models Revisited
Authors: Dimitrijević M. S. , Grujić P. V.
Published: February 2015

Classical two-electron configurations, proposed by Langmuir in the days of Old Quantum Theory as models for helium-like atoms, have been examined making use of modern semiclassical theory for the periodic orbits quantization. Combining both analytical and numerical investigations, energy spectra for the rotor-like and oscillator-like models have been evaluated, for the nuclear charges Z = 1, 2, 3, 6. No essential improvement of the original result (for Z = 2) is obtained, signifying that either configuration turns out to be inferior to the simple Bohr's planetary model. Stability of these systems with respect to small perturbations has been examined and a general criterion for selecting classical models as candidates for atomic orbitals within the semiclassical theory is discussed.
Dolomite Decomposition to (Ca,Mg)O Solid Solutions: An X-Ray Diffraction Study.Part II.
Authors: Spinolo G. , Tamburini U. Anselmi
Published: February 2015

The full decomposition of dolomites with low and high iron content at low temperatures and low pressures is discussed with reference to the free energy of mixing of the ternary system Ca. Fe, Mg/O. The actual products of the primary step are a couple of rock salt structured oxides close to the spinodal compositions and with very small particle sizes. A subsequent diffusional process can produce large crystallites with equilibrium compositions, but it is effective only when either a low-iron dolomite is used as starting material or higher temperatures are employed.
Experimental Study of the Stark Broadened Helium Ion Lines Hell 121.5, 164.0 and 468.6 nm
Authors: Piel A. , Slupek J.
Published: February 2015

Using a pulsed linear discharge of high purity, Stark broadened profiles of the first two Balmer lines and the Paschen-α line of HeII have been investigated. The electron density (Ne = 5.5 · 1022 m-3) was measured with a coupled cavity He-Ne laser interferometer. The intensity ratio of the HeII 468.6 nm and the HeI 471.3 nm line was employed to determine the electron temperature (Te = 3.8 eV). At these plasma parameters the measured ion lines are unaffected by self absorption. This enables direct comparison with existing theories. Discrepancies between experimental and theoretical line shapes are critically discussed. Fine structure effects, usually neglected in theories, turn out to be important for the Balmer-α line.
Sensibilisierte IR-Emission der dreiwertigen Seltenen Erden in Sr3La2W2O12 / Sensitized IR Emission of the Trivalent Rare Earths in Sr3La2W2O12
Authors: Braun R. , Kemmler-Sack S.
Published: February 2015

By activation of the host lattice Sr3La2W2O12 with the trivalent rare earth ions Nd, Ho. Er. Tm and Yb an intense IR emission is observed, which can be sensitized by energy transfer from Nd3+ to Yb3+, from Er3+ to Ho3+ or Tm3+, from Tm3+ to Ho3+, and from Yb3+ to Ho3+ or Tm3+. For all other couples of trivalent rare earth ions no significant energy transfer is detected.
Observation of Structural Instabilities in a Sheared Cholesteric
Authors: Barbero Giovanni , Barberi Rieeardo , Simoni Francesco , Bartolino Roberto
Published: February 2015

Microscopic observations of the onset of structural instabilities in a cholesteric liquid crystal subjected to a static or a slowly periodic shear show that these instabilities are very similar to the buckling instabilities induced by a sudden dilation of the sample.
Associating Behaviour of Pure Polar Liquids: Dielectric Properties of Pelargonie Acid
Authors: Mognaschi E. R. , Chierico A.
Published: February 2015

The associating behaviour of pelargonic acid has been studied by the determination of its dielectric properties. A high degree of dimerisation in the liquid phase is suggested, with the number of dimers decreasing with increasing temperature.
Preparation of Different Solid CsHSO4 Phases by Means of Sample Treatment
Authors: Baranowski Bogdan , Friesel Milan , Lundén Arnold
Published: February 2015

Grinding of CsHSO4 can create a low-energy state which relaxes at 375 K by a first order phase transition with an endothermic enthalpy change of 1.14kJ/mol. The formed low-energy state can be transferred by one-dimensional pressure to a higher energy state which relaxes at 333 K by a first order phase transition with an endothermic enthalpy change of 0.55 kJ/mol. This striking - previously unknown - behaviour is probably not limited to CsHSO4 only, and it represents a new class of phase transitions. The involvement of the hydrogen bond present and the importance of water content are stressed. The temperatures and enthalpies of all three phase transitions of CsHSO4 are determined by DSC.
Centrifugal Distortion and Internal Rotation Analysis of the Rotational Spectrum of Methyl Thiocyanate
Authors: Maes H. , Eijck B. P. van , Dubrulle A. , Demaison J.
Published: February 2015

The ground state rotational spectrum of methyl thiocyanate has been investigated between 7 and 300 GHz (J ≦ 38 and K_ ≦ 25). An overall fit of the measurements using the Internal Axis Method has allowed us to accurately determine the internal rotation parameters. For the A substate effective rotational parameters are given which allow the calculation of transition frequencies of possible astrophysical interest.
Kathodo- und Photolumineszenz der Seltenerd-aktivierten Wirtsgitter Ba2La2B2+Te2O12 (B = Zn, Mg)
Authors: Autenrieth H.-D. , Kemmler-Sack S.
Published: February 2015

By activation of the new host lattices Ba2La2B2+Te2O12 (B = Zn, Mg) with trivalent rare earth ions Ln3+ = Pr. Sm, Eu, Tb, Dy, Ho, Tm an emission in the visible region is observed. The influence of the electronic structure and concentration on the relative emission efficiency as well as the host lattice participation in the energy transfer processes are discussed.
On the Theory of a Non-Periodic Quasilattice Associated with the Icosahedral Group II
Authors: Kramer P.
Published: February 2015

A new approach is described for a quasilattice associated with with the icosahedral group which was analyzed in Z. Naturforschung 40 a, 775 (1985). This approach is based on dualization and intersection properties of hypercubic lattices in n dimensions. A Kepler zone is defined as a convex triacontahedron with 30 rhombus faces. The structure properties of the quasilattice are analyzed by use of this zone and by introduction of an infinite graph inside of it.
The υ5 and υ6 Fundamental Bands of HCCCN1
Authors: Yamada K. M. T. , Bürger H.
Published: February 2015

The bending fundamental bands of HCCCN, υ5 and υ6, have been recorded in the region from 470 to 700 cm-1 with a resolution of 0.04 cm "' using an FT spectrometer. The band centers have been determined precisely; υ5 = 663.2220(10) and υ6 = 498.8022(10) cm-1 . From the obtained effective rotational constants, the sign o f the /-type doubling constants has been determined to be positive for the υ5 = 1 and υ6 = 1 vibrational states.
On the Assessment of Dielectric Relaxation Parameters of Liquids
Authors: Beine A.-H. , Dachwitz E. , Wodniok L. , Stockhausen M.
Published: February 2015

In an attempt to outline roughly the "normal” dielectric relaxation behaviour of polar liquids as a reference for the investigation of more complex (e.g. associating) systems, some theoretical considerations and experimental results (mainly on two component mixtures) are presented. They show that for a distinct spectral component a simple equation can be used which approximately relates the relaxation strength to the moment of the relaxing moiety. The rotational relaxation time is practically not affected by the static permittivity but is correlated to the molecular size and the macroscopic viscosity, thus allowing for conclusions on the effective radius of the tumbling moieties.
One Electron Transitions in the Haloforms
Authors: Tate R. , Driscoll D. C. , Stauf G.
Published: February 2015

We have investigated the optical absorption of CHCl3, CHBr3, and CHI3 in the vacuum ultraviolet, using synchrotron radiation as the light source. A number of absorption features have been observed and are assigned to n - σ*, n - s, n - p, and n - d, one electron excitations.
Centrifugal Distortion Constants of Methylhypochlonte and [D3]-Methylhypochlorite from the Microwave and Millimeterwave Rotational Spectra
Authors: Rohwer F. , Suzuki M. , Guarnieri A.
Published: February 2015

The microwave and millimeterwave spectra of CH3OCl and CD3OCl have been investigated up to 200 GHz and centrifugal distortion constants up to the sixth order have been calculated using both Watson's 5-reduction and van Eijck-Typke operators. Watson’s determinable parameters have been obtained starting from both sets of constants.
Current Status of Theory of Nuclear Quadrupole Interaction in Metallic Systems
Authors: Das T. P. , Schmidt P. C.
Published: February 2015

This paper deals with the current status of understanding of the factors that determine the origin of nuclear quadrupole interactions in metallic systems. The major emphasis is on pure metals in which there is currently better understanding of the origin of the electric field gradient (EFG) at the nuclear sites. The procedures for the determination of the electron densities that lead to the electronic contributions to the EFG’s is discussed as well as the quantitative procedures for incorporation of antishielding effects. The nature of agreement between theory and experiment is examined by considering the hexagonal close packed metals beryllium, magnesium, zinc and cadmium. The sensitiveness of the calculated EFG to the procedure used for obtaining electron densities is discussed in beryllium using orthogonalized plane wave and augmented plane wave procedures. The nature of agreement between theory and experiment currently attainable for semi-metals and semiconductors is discussed. The bearing of some of the results in these latter systems by procedures dealing with clusters of atoms to simulate the infinite solid on the future of such procedures for imperfect systems and surfaces is commented upon. A brief discussion is presented about the various possible contributors to the temperature dependence of EFG’s in pure metals and comparison is made between theory and experiment for zinc and cadmium. The factors that can contribute to the EFG’s in imperfect metallic systems, including alloys, at both host and impurity nuclei are discussed, and some of these factors are illustrated by considering two examples of these systems, EFG ’s at host Al and Cu nuclei due to mu mesons introduced in the metal and at impurity nuclei in alloys involving cadmium metal host. The concluding section discusses directions in which further efforts are needed to improve our theoretical understanding of both pure metals and imperfect metallic systems.
Studies of Fluxionality in Pentachlorocyclopentadienylmercurials RHgC5Cl5 by Solution and Solid State 13C NMR and by 35Cl NQR Spectroscopy
Authors: Wulfsberg Gary , Buchanan A. C. , Rubin Ira , Weiss Alarich , Davis Daniel A. , Bass Kevin , Todd Roger W. , Jui Charles Chia-Chung
Published: February 2015

Solution and magic-angle-spinning solid-state 13C NMR spectra are reported for η1-(pentachlorocyclopentadienyl)( pentamethylphenyl) mercury, C6Me5HgC5Cl5 (II). The latter suggests that II is fluxional in the solid state. Some expected consequences of fluxional behavior also appear in the 35Cl NQR spectra of II and several related pentachlorocyclopentadienylmercurials.
High Pressure NQR Study of the Phase Transition in Anilinium Iodide
Authors: Maćkowiak Mariusz , Zdanowska-Fra̧zek Maria , Kozioł Piotr , Stankowski Jan , Weiss Alarich
Published: February 2015

The 127I NQR frequency in anilinium iodide C6H5NH3
⊕I⊖ was studied at pressures up to 300 MPa and within the temperature range 77 K - 290 K. With increasing pressure the order-disorder transition point Tc is shifted to higher temperatures. The pressure coefficient of the phase transition temperature amounts to dTc/dp = 4.2 x 10-2 deg MPa-1. The pressure coefficient of the NQR frequency is negative. In addition, the 12'I nuclear quadrupole coupling constants and the respective asymmetry parameters η were evaluated as a function of pressure. The results confirm the close connection between the mechanism of the phase transition and the dynamics of the N - H⊕ ...I⊖ hydrogen bonds.
Temperature Dependence of NQR Spectra and Phase Transitions in Alkali Metal Hexaiodozirconates and Hafnates (IV)
Authors: Kravchenko E. A. , Morgunov V. G. , Mukhametshina Z. B. , Chibrikin V. V. , Yagodin G. A.
Published: February 2015

Hexaiodometallates of the type R2MI6 (R = Li, Na, K, Rb, Cs; M = Zr, Hf) have been studied over a wide temperature region using 127I NQR. They show a notable diversity of structures. The values of the 127I e2 Q q/h in hafnates appeared to exceed those in related zirconates by about 10%. This, together with the more positive temperature coefficients of the NQR spectra in zirconates is accounted for by a slightly greater η-character in the Zr - I than the Hf - I bonds in related compounds. Several 1st and 2nd order phase transitions have been detected in Na2MI6 (I) and Rb2MI6 (II). In (I) the high-temperature phase has a structure of lower symmetry than the low-temperature phase, and the 1st order phase transition point reveals an extremely large range of hysteresis.
High Resolution and Solid State NMR Investigations of Subvalent Gallium Compounds
Authors: Schmidbaur Hubert , Zafiropoulos Theodore , Bublak Wolfgang , Burkert Paul , Köhler Frank H.
Published: February 2015

The 71Ga NMR spectra of Ga[GaX4] melts and of solutions in benzene and other hydrocarbons show discrete sharp GaI and broad GaIII resonances. In the light of recent structure determinations, the solution GaI signals must be attributed to bis(arene)Ga+ complexes in which the gallium atom is η6-bonded to the hydrocarbons. The low line widths and strong high field shifts are attributed to an almost spherical shielding of the metal nucleus by the 4 s2 electrons. Solid state 69Ga and 71Ga NMR spectra of Ga[GaCl4] crystalline powder show only Ga1 resonances. While the 71GaI line is rather narrow, the 69GaI line has a complex fine structure. Consistent with the crystal structure of Ga[GaCl4], the Ga1 ion is calculated to have a very low quadrupole coupling constant e2q Q/h = 1.7 ± 0.1 MHz and an asymmetry parameter η = 0.44. Experimental and simulated line shapes (using literature models) are in satisfactory agreement, implying that the 69Ga signal splitting is due to second order quadrupolar effects for the central m = + 1/2 ⇋ - 1/2 transition. The analogous splitting of the 71Ga NMR line is too small to be detected.
Notizen: On Phase Space and Statistics of Continua
Authors: Tasso H.
Published: February 2015

Problems in introducing suitable phase space and statistics occur for continua and degenerate discrete systems. The solution of these problems for the Korteweg-de Vries equation is discussed. The classical removal of the ultraviolet catastrophe in this case is contrasted with Planck’s black-body radiation spectrum.
Dielectric and Pyroelectric Properties of Lithium Hydrogen Dimalate, LiH3(C4H4O5)2
Authors: Fleck Silvia , Weiss Alarich
Published: February 2015

The dielectric constant and the pyroelectric coefficient at constant stress of 1-lithium hydrogen dimalate 1-Li⊕(OOCCHOHCH2COOH)⊖(HOOCCHOHCH2COOH), were investigated in the temperature range 200 ≦ T / K ≦ Td (decomposition temperature) and 100 ≦ T / K ≦ Td, respectively. The compound crystallizes in the space group P21. In the direction of the 21 axis ε'22 increases with almost constant slope with increasing temperature from 7.32 (200 K) to 8.55 (360 K). The pyroelectric coefficient p2 shows a maximum at 152 K and a minimum at 290 K; p2 lies between 15 μC m-2 K-1 and 6 μC m-2 K-1. The contribution of the lattice to the polarization was calculated on the basis of a point charge model developed from a charge distribution calculation on the INDO basis. Assuming certain lattice vibration frequencies and a harmonic oscillator model, p2 = ƒ(T) was calculated.

Qualitatively the calculations are in satisfactory agreement with the experiment.
X-Ray Investigations of the Low-Temperature Phases of the Organic Metals α- and β-(BEDT-TTF)2I3
Authors: Endres H. , Keller H. J. , Swietlik R. , Schweitzer D. , Angermund K. , Krüger C.
Published: February 2015

The structure of single crystals of the organic metals α- and β-(BEDT-TTF)2I3* was determined at 100 K, well below the phase transitions indicated by resistivity and thermopower measurements as well as by differential thermal analysis. In the α-phase no unusual change of the room temperature unit cell but a slight variation in the triiodide network and especially a more pronounced dimerization in one of the two donor stacks have been found. The β-phase develops a superstructure with a unit cell volume three times as large as that at room temperature and with pronounced distortions of the I3
--ions.
Synthesis, Structure and Spectral Properties of Pyrylium Salts and Their Derivatives. I. 5,6-Dihydro-benzo(c)xanthylium Salts
Authors: Deligeorgiev T. G. , Nikolov P. , Tyutyulkov N.
Published: February 2015

The synthesis and spectral properties of a group of xanthylium salts are described. The longest wavelength absorption maximum in organic solvents (ethanol, 1,4-dioxane, acetonitrile) is the region 17 000-20 000 cm-1, the molar absorptivity exceeding 30 000 1 • mol-1 cm-1. The fluorescence Frank Condon transition is in the region 16 000-19 000 cm-1, the fluorescence quantum yield of some of the compounds is greater than 0.9. The relation between the structure and the spectral properties of the molecules is interpreted by means of PPP-quantumchemical calculations.
Nitrogen Quadrupole Coupling in the Microwave Spectra of Phenyl Isocyanate and Phenyl Isothiocyanate
Authors: Kasten W. , Dreizler H.
Published: February 2015

The microwave spectra of phenyl isocyanate, C6H5NCO, and phenyl isothiocyanate, C6H5NCS, have been measured by microwave Fourier transform spectroscopy between 4.7 and 8.0 GHz and analysed for nuclear quadrupole hyperfine splitting due to 14N.
Dimerization of Carboxylic Acids in Solution up to High Pressures and Temperatures. 1. Pivalic Acid
Authors: Borschel E. M. , Buback M.
Published: February 2015

Pivalic acid in dilute solution of n-heptane and of CCl4 is studied via IR spectroscopy in the region of the C = O and O - H stretching fundamentals up to pressures of 2 kbar and temperatures of 175 °C. Lambert-Beer's law is shown to be valid for the C = O modes of the acid monomer and of the hydrogen-bonded cyclic dimer, which enables the quantitative measurement of the dimerization equilibrium as a function of pressure and temperature. Increasing pressure favours the dimerization in n-heptane to a larger extent than in CCl4 solution. In both solvents this pressure effect increases with temperature. The hydrogen bond strength within the dimer species is slightly reduced toward high pressure. The data on the temperature dependence of the dimerization volume and on the pressure dependence of the dimerization enthalpy are compared with direct information on both species as derived from their O - H fundamental modes.