bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Bond N-Cl. Crystal Structures and 35Cl NQR of N-Chloro-N-Phenyl-2-chloroacetamide, N-Chloro-N-phenyl-2,2-dichloroacetamide, N-Chloro-N-phenyl-2,2,2-trichloroacetamide, and N-Phenyl-2,2,2-trichloroacetamide
Authors: Dou Shi-qi , Gowda B. Thimme , Paulus Helmut , Weiss Alarich 
Published: February 2015

Abstract
The crystal structures of C6H5NClCOCH2Cl (1), C6H5NClCOCHCl2 (2), C6H5NClCOCCl3 (3),
and C6H5NHCOCCl3 (4) have been determined at room temperature (lattice constants, d in pm).(1): P21 /c, Z = 4, a = 738, b = 645, c = 1891, β = 90.41°, d (N -C l) = 171, d (C = O ) = 121; (2): P21 /c, Z = 4, a = 820, b = 1495, c = 905, β = 114.78°, d (N -Cl) = 171, d (C = O ) = 120; (3): P 21/c, Z = 4,
a = 819, b = 1853, c = 718, β = 103.64°, d (N -Cl) = 172, d (C = O ) = 120; (4): P21/c, Z = 4, a = 551, b = 1704, c = 1035, β = 93.08°, d (C = O) = 121.
For (2), (3), and (4) the 35Cl NQR frequencies have been determined in the range 77 ≤ T /K ≤ 300. At 77 K (γ in MHz): (2): γ(w,1) = 37.600, γ(w,2) = 38.188, γ(N) = 51.858; (3): γ(w,1) = 39.944, γ(w,2) = 40.512, γ(w,3) = 40.739, γ(N) = 52.791; (4): γ(w,1) = 39.428, γ(w,2) = 39.452, γ(w,3) = 39.986. For the compound C6H5NHCOCHCl2 (5) the 35Cl NQ R measured at 77 K is: γ(w,1) = 37.195 MHz, γ(w,2) = 37.596 MHz. The relation, γ(35Cl) = d (N -Cl) is discussed.
A Generalized Kac Model as a Dynamical System
Authors: Péntek Á . , Toroczkai Z. , Mayer D. H. , Tél T. 
Published: February 2015

Abstract
Ising chains characterized by smoothly varying two-body potentials, including a generalized version of the Kac model, are studied. As a novel aspect we show that one-dimensional maps associated with such chains in the spirit of the thermodynamical formalism possess fractal deriva­tives. We discuss how long-range potentials lead to intermittent-like behavior in the associated one-dimensional map.
Phase Transitions in MIITiF6 · 6H2O (M = Cd, Zn, Co): An EPR Study
Authors: Jayaram Geetha 
Published: February 2015

Abstract
Paramagnetic Mn2+ ions have been incorporated into CdTiF6 · 6H2O, ZnTiF6 · 6H2O and CoTiF6 · 6H2O single crystals, and EPR spectra have been utilized to investigate the structural phase transitions in these crystals. They are first order in nature with a marked hysteresis in the case of CoTiF6 · 6H2O and are attributed to hindering of rotation of the [M(H2O)6] as well as (TiF6) groups.
On the Validity of Additivity Rules for the Molecular Magnetizability Tensor and the Molecular g-Tensor in van der Waals Complexes. A Rotational Zeeman Effect Study o f 1,1-Dideutero-Cyclopropane
Authors: Böttcher O. , Meyer V. , Sutter D. H. 
Published: February 2015

Abstract
The molecular g-tensor and the magnetic susceptibility anisotropy of cyclopropane were deter­ mined by a microwave Fourier transform study of the rotational Zeeman effect of its 1,1-dideuterated isotopomer. The results g⊥ = 0.02675(23), g∥ = 0.06998(23), and ξ⊥ - ξ ∥ = 8.80(31) · 10-6 erg G-2 mol-2 are in agreement with values determinea indirectly from van der Waals complexes. This finding provides experimental evidence that in van der Waals molecules additivity rules might hold to a high degree of approximation for both types of tensors. Rotational Zeeman effect studies of van der Waals complexes may thus provide valuable extra information on their structures.
An Effect of Urea on Association and Solvation of Ions in Aqueous Solutions of Alcohols
Authors: Hawlicka Ewa , Lis Tomasz 
Published: February 2015

Abstract
The conductivity of NaI in ternary solvents consisting of water, alcohol and urea has been determined at 25 °C in its dependence on the alcohol concentration. Viscosities and static dielectric constants of these ternary solvents have also been measured. It has been found that in all studied solvents the limiting equivalent conductivities λ0 are smaller than those in binary solvents despite of the lower viscosities. The observed effect indicates that urea prevents the dehydration of ions and also hinders the ionic association. These phenomena have led to the conclusion that urea molecules are able to solvate alcohol clusters similar to what has been observed for micelles.
35Cl and 79Br NQR Spectra in Cp2M Hal2
Authors: Kuznetsov S. I. , Bryukhova E. V. , Khotsyanova T. L. , Semin G. K. 
Published: February 2015

Abstract
The 35Cl and 79,81Br NQR spectra of (C5H5)2M Hal2 (M = Ti, Mo, W, Zr, Hf; Hal = Cl, Br) are similar. They are quadruplets with splittings ranging from 2 to 7%. The averaged frequencies of chlorine and bromine are related by a linear dependence. The temperature dependence of 81Br in Cp2HfBr2 (in the range of 77 ≑ 224 K.) is of conventional character with frequencies slowly changing with temperature; phase transitions have not been observed.
On the Microscopic Stress Tensor for Anisotropic Molecules in Homogeneous Systems
Authors: Chrzanowska A. , Sokalski K. 
Published: February 2015

Abstract
The flowing nematic liquid crystal is considered in the small velocity gradient approximation. The molecular expression for the stress tensor is improved by use of the procedure of Doi. The symmetric and antisymmetric parts of the microscopic stress tensor are shown to differ by the formfactor in comparison to forms which have been used so far. The consequences for the molecular hydrodynamic theories are considered.
The G-Band Systematics of Vibrational and Transitional Nuclei with A = 150 to 166
Authors: El-Zaiki M. I. , Abdel-Baeth H. E. 
Published: February 2015

Abstract
The vibrational and rotational characteristics of the ground bands of even-even nuclei with 150 ≤ A ≤ 166 (2 < R4< 3) are studied. The spectra of these nuclei (with band crossing angular momentum IC ≥ 12) are analyzed with a cubic polynomial in I. The considered nuclei (150Sm, 152Gd, 154-156Dy, 156Er, 158-160-162Yb and 162,164, 166Hf) lie in the central region between the Z = 50 and Z = 82 major shell closures and span the spherical to the well deformed region. The gradual shape transition from a soft spherical vibrator to a deformed rotor from 150Sm to 166Hf is thus made explicitly apparent from the g-band spectrum analysis in terms of the vibrational, rotational and softness coefficients.
The transition at N = 88-90 for the vibrational-rotational ratios and for the kinematic moments of inertia are reproduced.
X-Ray Diffraction Study on the Local Structure of Molten ErCl3
Authors: Iwadate Yasuhiko , Iida Takuma , Fukushima Kazuko , Mochinaga Junichi , Gaune-Escard Marcelle 
Published: February 2015

Abstract
The short range structure of molten ErCl3 at 1053 K was investigated by X-ray diffraction. The nearest neighbour distance of Er3+-Cl- and the coordination number of Cl- around Er3+ were estimated to be 2.63 Å and 5.8 Å, respectively, and the Er3+-Er3+ and Cl--Cl- distances 4.05 Å and 3.75 Å, respectively. The ratio of the anion-anion pair distance to the cation-anion pair distance (r--/r+-) was, therefore, 1.43, being close to 1.41, characteristic of octahedral geometry. These results indicate that ErCl6
3--octahedra exist in molten ErCl3. Probably Er2Clio and a small amount of Er2Cl11
5- ions are formed according to the geometrical calculations of bond lengths and bond angles.
The Dependence of Vicinal Proton-Proton Coupling Constants on Molecular Structure
Authors: Marković Zoran , Konstantinović Stanimir , Gutman Ivan 
Published: February 2015

Abstract
A modification of the Karplus equation is put forward, containing for mutually independent structural terms and four adjustable parameters. Among the new factors introduced in this modifi­cation are the distance between protons and Muallay's group electronegativity, used in the evalua­tion of the α-substituent effect. The new equation reproduces experimental NMR vicinal coupling constants with a standard deviation of about 0.6 Hz.
Reflection of Cluster Beams on Metal Surfaces: Momentum and Heat Transfer
Authors: Mayer H. 
Published: February 2015

Abstract
Beams of clusters, the latter containing about 106 nitrogen molecules, were reflected by polished metal surfaces, and the direction, the velocity and the composition of the reflected beams were studied as functions of the direction of the incident beam. It turned out that the clusters leave the reflector surface almost tangentially, with reduced velocity, and that besides the clusters the beams contain gaseous nitrogen formed during the impact.
FT-IR Study of the Perpendicular Bands of 1,3,5-Triazine I:* The v7 and v9 Bands of 12C3
14N3H3 , 13C3
14N3H3, 12C3
15N3H3 and the Difference Band v9-v14 of 12C3
14N3H3
Authors: Pfeffer M. , Bodenmüller W. , Ruoff A. 
Published: February 2015

Abstract
The analysis of the high resolution FT-IR spectra of the perpendicular bands v7 (E') at about 1550 cm -1 and V9 (E') at about 1170 cm -1 of the isotopomers 12C3
14N3H3 , 13C3 14N3H3 , and l2C3
I5N3H3 is given. Both bands proved to be free from accidental resonances. The molecular constants of the state v7 = 1 and v9 = 1 of the isotopomers under consideration are listed. The weak difference band v9-vl4 (E" → E') of 12C3
14N3H3 was recorded and analyzed, using the molecular constants of v9 = 1 [this work] and V14 = 1 [of 1995], This analysis proves the quality of the molecular constants of the fundamental v14 which is IR-inactive.
Dielectric Behaviour of Some Pure Normal Alcohols and their Binary Mixtures
Authors: Eid M. A. M. , Hakim I. K. , Abd-El-Nour K. N. , Saad A. L. G. , Stockhausen M. 
Published: February 2015

Abstract
The pure 1-alkanols C4 to C12 and seven of their short/long chain binary equimolar mixtures are in-vestigated by static and dynamic dielectric measurements up to 36 GHz at 20, 30 and 40 °C. The apparent dipole moment and the relaxation parameters from a three Debye term analysis of the spectra are discussed. The mixtures are found to behave like a one component alcohol of mean chain length. An odd-even effect is revealed by comparison of mixtures containing C11 with those containing C12 as long chain mixture component.
An Investigation of the Structure of Amorphous Co-P Alloys. 1: X-ray and Neutron Diffraction
Authors: Nuding Mi. , Lamparter P. , Steeb S. 
Published: February 2015

Abstract
Amorphous Co-P alloys with different phosphorous concentrations were produced by meltspinning, sputtering, and electrodeposition. From the combination of X-ray and neutron diffraction the atomic distances and coordination numbers for the Co-Co- and the Co-P correlations were determined. The short range structure, in dependence of the P-concentration, 9 at% P ≤ cp ≤ 26 at% P, exhibits rather abrupt changes at the eutectic composition, cpe = 19.9 at% P. It is suggested that at P-contents above cp,e the short range order is more pronounced than at lower P-contents. The coordination of nine Co atoms around P, as established previously for many transition metal-metalloid glasses, is found only at the eutectic composition. There is almost no dependence of the structure of the amorphous alloys on the specific production method. It is indicated that the melt-spun and the sputtered glasses are in a slightly more relaxed state than the electrodeposited glasses.
Electric Quadrupole Interaction at 181Ta in Isostructural Orthorhombic Cu8Hf3 and Cu8Zr3 Compounds
Authors: Wodniecki P. , Wodniecka B. , Kulińska A. , Hrynkiewicz A. Z. 
Published: February 2015

Abstract
The quadrupole interaction of 181Ta probes in isostructural Cu8Hf3 and Cu8Zr3 intermetallic compounds was studied in the temperature range 24 K -1100 K with the time-differential perturbed angular correlation technique. Two nonaxial electric field gradients corresponding to two nonequiv-alent hafnium or zirconium sites in the investigated structure were found. A linear decrease in the quadrupole interaction frequency with increase of temperature for the 8(d) sites was evidenced, while the vQ(T) dependence for the 4(c) sites is weaker and has a T3/2 character.
NMR · NQR and DTA · DSC Studies of Phase Transitions in Pyridinium Tetrachloropalladate(II) and Pyridinium Tetrachloroplatinate(II)
Authors: Asaji Tetsuo , Horiuchi Keizo , Chiba Takehiko , Shimizu Takashige , Ikeda Ryuichi 
Published: February 2015

Abstract
From the measurements of DTA • DSC and the temperature dependences of 35Cl NQR frequencies, phase transitions were detected at 150 K, 168 K, and 172 K for (pyH)2 [PtCl4], and at 241 K for (PyH)2 [PdCl4]. In order to elucidate the motional state of the constituent ions in the crystals in connection with the structural phase transitions, the 35Cl NQR and 1H NMR spin-lattice relaxation times and the second moment of the 1H NMR line were measured as functions of temperature. For both compounds, the potential wells for the cationic reorientation are suggested to be highly nonequivalent at low temperatures. Above 168 K, the pyridinium ions in (pyH)2[PtCl4] are expected to reorient between almost equivalent potential wells. As for (pyH)2[PdCl4], it is expected that the orientational order of the cation still remains even above the second order transition at 241 K. A change of the potential curve from two-unequal to three-unequal wells is proposed as a possible mechanism of the second order transition. The activation energies for the cationic motion in the respective model potential are derived for both compounds at high and low temperatures.
Studies of Successive Phase Transitions and Molecular Motions in [Mg(H2O)6][SiF6] by 1,2H and 19F NMR
Authors: Kimura Junko , Fukase Takeshi , Mizuno Motohiro , Suhara Masahiko 
Published: February 2015

Abstract
The successive phase transitions of [Mg(H2O)6][SiF6] were studied by measuring 2H NMR spectra. The quadrupole coupling constant e2Qq/h and asymmetry parameter η changed drastically at each transition temperature. 1,2H and 19F NMR Tl were measured for this compound to study the relation between the molecular motions and the successive phase transitions. The activation energy Ea and the pre-exponential factor τ0 for the reorientation of [SiF6]2- were estimated as 28 kJmol-1 and 6.0 x 10-14 s, and those of the 180° flip of H2O as 33 kJmol-1 and 4.0x 10-14 s. These two motions occur rapidly even in phase V. For the reorientation of [Mg(H2O)6]2+ , Ea = 62 kJmol-1 and τ0 = 1.1 x 10-16 s were obtained from the simulation of 2H NMR spectra. The jump rate of this motion is of the order of 104 -106 s-1 in phase II. These results suggest that the successive phase transitions are closely related to the motion of [Mg(H2O)6]2+ .
FT-NMR Detection of 45Sc, 49Ti and 93Nb in TiO2 Single Crystal
Authors: Sato K. , Takeda S. , Fukuda S. , Minamisono T. , Tanigaki M. , Miyake T. , Maruyama Y. , Matsuta K. , Fukuda M. , Nojiri Y. 
Published: February 2015

Abstract
In order to determine the electric quadrupole moment of the short-lived β-emitter 41Sc from the quadrupole coupling constant in TiO2 , we measured the field gradient by detecting the Fourier-Transformed-NMR of stable isotope 45Sc doped in TiO2. Also, in order to study the electronic structure of impurities systematically, EFGs were measured for 45Sc, 49Ti and 93Nb in a TiO2 ingle single crystal.
The Features of Mössbauer Spectra of Hemoglobin in Relation to the Quadrupole Splitting and Heme Iron Stereochemistry
Authors: Oshtrakh M. I. 
Published: February 2015

Abstract
Mössbauer spectra of various human ferrous hemoglobins in different ligand forms demonstrated some features such as non-Lorentzian line shape for oxyhemoglobins, narrower line width for carbonmonoxide, and variations of quadrupole splitting for different hemoglobins. These features were considered in relation to the variations of quadrupole splitting and heme iron stereochemistry in different hemoglobins as well as in non-equivalent subunits of hemoglobin tetramer.
Das System P4S3–P4Se3 / The P4S3-P4Se3 System
Authors: Blachnik Roger , Wickel Ulrike 
Published: February 2015

The system P4S3-P4Se3 was investigated by room temperature and high temperature X-ray techniques, MS- and 31P NMR spectroscopy and differential scanning calorimetry. At room temperature the phase diagram contains three regions of solid solubility, one from P4S3 to ca. 45 mole% P4Se3 with the a-P4S3 structure, the second from ca. 48 to 60 mole% P4Se3 of unknown structure, and the third from ca. 65 mole% P4Se3 to P4Se3 with the β-P4Se3 structure. On heating all these phases transform into a plastic-crystalline modification (ß) with complete solid solubility between P4S3 and P4Se3. For β-P4S3 d-values are determined with Cr-Kɑ1-radiation. At higher temperatures the ß-phase transforms into a γ-phase, which was characterized by high-temperature X-ray methods.
Mass and 31P NMR spectra reveal a multicomponent system consisting of all possible molecules of the type P4SχSe3-χ (χ = 0-3). All samples prepared from the melt are composed of a mixture of all these cage molecules.
For P4S3 a new modification is found by the DSC measurements. It can be shown that the enthalpy of melting consists of the ß-γ transition enthalpy and the real enthalpy of fusion. Metastable γ-P4S3 can be obtained over a broad temperature region (ca. 440-405 K) on cooling of the melt; it is probably isostructural with γ-P4Se3. For the a-ß and ß-γ transitions several kinds of hysteresis effects are described
Sekundäre Aminodiphosphane - Synthese, Konfiguration und Eigenschaften / Secondary Aminodiphosphanes - Synthesis, Configuration and Properties
Authors: Niecke Edgar , Rüger Reinhold 
Published: February 2015

Both stereoisomers of 1-chloro-1,2-bis[bis(trimethylsilyl)-amino]diphosphane (4) are available by reaction of bis(trimethylsilyl)amino-dichlorophosphane with LiAlH4. Cl/Hexchange of (4) with LiAlH4 leads to the meso and racemic form of tetrakis(trimethylsilyl)- diaminodiphosphane (5).
Dynamic NMR data of the compounds 4 and 5 are discussed with respect to the molecular configurations and conformations. Equilibrium data for 5 indicate a gauche effect of about 3.8 kJ/mol
Scaffold Architecture and Properties for Osteoblasts Cell Culture: An Optimization Model and Application by Genetic Algorithm
Authors: Domínguez-Díaz Maraolina , Cruz-Chavez Marco Antonio 
Published: February 2015

ABSTRACTIn the developing of scaffolds for cell culture, a large number of architectures with different combinations of properties should be tested to determine the best. This can be costly in time, money and materials. In this paper we have proposed an optimization model that aims to maximize the growth of osteoblasts on polymeric scaffolds by regulating their properties and architecture. Based on the optimization model it was implemented a genetic algorithm to calculate the architecture and properties of the scaffolds. The fiber diameter, pore diameter, porosity, Young's modulus and contact angle of the scaffolds were calculated through four electrospinning parameters: voltage (kV), concentration (% w/v), flow rate (ml/h) and distance (cm). A fitness value was assigned to each scaffold and the highest one was chosen as the best condition for osteoblast growth. The preliminary results obtained by the Genetic Algorithm were consistent with the tendencies reported experimentally in other studies. Also, the methodology established here can be easily adapted to different types of polymers and cells. Finally, the optimization model can be applied not only by means of heuristic method, like a Genetic Algorithm, but also by exact methods.
Phase Stability of β-Ti Phase in the TiAl Alloys with the Combined Addition of M Elements
Authors: Nakashima Hirotoyo , Takeyama Masao 
Published: February 2015

ABSTRACTPhase equilibria among the β-Ti, α-Ti and γ-TiAl phases were examined at 1473 K, in order to reveal the M/Nb ratio dependence of the relative phase stability of β phase in the Ti-Al-Nb-M (M: V, Cr, Mo) quaternary systems. In all of the quaternary systems, the expansion of β phase region toward the lower (Nb+M) content side is observed due to the existence of negative interaction to stabilize the β phase between the third and fourth elements (i.e. Nb-V, Nb-Cr and Nb-Mo). Composition dependence of the interaction is quantified as a function of the M/(Nb+M) ratio at 42 at.% Al. The strong interaction energy existing between the different group elements should be taken into account to design the multi-component TiAl alloys.
Pensar, fazer e compartilhar: a construção colaborativa entre aluno e professor no Facebook
Authors: Gama Neto Edilberto Marcelino da , Porto Cristiane de Magalhães , Teixeira Júnior Valmir Alves , Vale Lucas Cerqueira do 
Published: February 2015

Constantes mudanças repentinas fazem parte do cotidiano da população mundial. Elas surgem de forma tão rápida e contínua que a maioria das pessoas não percebe a sua existência. Os avanços tecnológicos e as descobertas para tornar a vida mundana cada vez mais simples em meio à tempestade informacional intensa, proporcionada pela quebra de fronteiras materializada pela intermitente evolução da internet, torna o homem um ser complexo, coberto por ferramentas que o informam e intermediam a sua relação com o mundo. A forma com que uma pessoa entra em contato com as notícias globais vão além do ponto de vista apresentado pela emissora de televisão que domina a audiência de sua região, elas perpassam pela visão de correspondentes de várias partes do mundo e pelas opiniões dos personagens envolvidos no acontecimento com apenas um clique. Isso propicia a formação da opinião individual, seu compartilhamento e discussão, por meio dos sistemas comunicacionais disponíveis na rede. Este ser promotor de opiniões é o aluno contemporâneo, o ator principal deste artigo que objetiva expor a experiência efetuada em sala de aula ao tornar um grupo do Facebook uma extensão do conteúdo trabalhado intramuros da universidade. Inicialmente, este escrito discorre a relação entre a população e o Facebook, em seguida trata da potencialidade do sistema e da escolha deste como extensão da sala de aula. Finalmente, descreve a experiência de tornar uma rede social como elo que liga a aula ao estudante. A conclusão destaca e avalia os resultados obtidos nessa primeira descrição sobre o assunto em tela. Quanto à natureza, a pesquisa se constituirá como um resumo de assunto, mas vai se debruçar sobre o tema a partir de uma perspectiva original. Do ponto de vista dos objetivos, pode-se classificá-la como uma pesquisa exploratória e descritiva.No que se refere aos procedimentos e ao objeto, se caracterizará como uma pesquisa de campo e de bibliografia. Para a realização da coleta de dados, durante a pesquisa, será utilizada, como principal instrumento, a observação direta sistemática.
The University of Illinois at Chicago School of Public Health Doctor of Public Health Program: An Innovative Approach to Doctoral-Level Practice Leadership Development
Authors: Lenihan Patrick , Welter Christina , Brandt-Rauf Paul , Neuberger Babette , Pinsker Eve , Petros Michael , Risley Kristine 
Published: February 2015

The University of Illinois at Chicago, School of Public Health, Doctor of Public Health degree is designed to build leadership skills and an ability to contribute to the evidence base of practice. The competency-based, distance-format, doctoral-level program for midcareer professionals features an action learning approach in which students apply leadership principles from the virtual classroom to real-world problems at their work sites. Students demonstrate mastery of the competencies and readiness to advance to the dissertation stage through completing a portfolio by using a process of systematic reflection. The practice-oriented dissertation demonstrates the ability to contribute to the evidence base of public health practice in an area of emphasis. Preliminary evaluation data indicate that the program is meeting its intended purposes.