bluuebunny/crossref_metadata_2025_split huggingface dataset:
Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study
Authors: Raabe Gerhard , Schleker Wolfgang , Heyne Eberhard , Fleischhauer Jörg 
Published: February 2015

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.
We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.
The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.
The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.
Gauche Propanal: Microwave Spectrum and Methyl Barrier
Authors: Randeil Jeremy , Cox A. Peter , Dreizier H. 
Published: February 2015

The barrier hindering internal rotation of the methyl group was determined by analysing ground-state A, E splittings of rotational lines in the 0+ and 0- torsional states of gauche propanal. The value V3 = 886 (10)cm-1 obtained can be compared with that obtained earlier for the cis rotamer.
The A rotational constant has also been determined, its value averaged over the two lowest states being 26248.41 (5) MHz.
Creation of Electric Fields in Tokamak Plasmas
Authors: Düchs D. F. 
Published: February 2015

In conjunction with energy and particle fuelling, considerable mechanical or electromagnetic momenta are transferred to fusion plasmas, e.g. through neutral beam injection, limiter recycling, pellet injection and RF heating.
The build up of electric fields through charge separation in the momentum absorption process is estimated for somewhat simplified cases of neutral particle injection and recycling.
It is shown that for the parameters of large present-day tokamak devices remarkable electric field strengths of the order of 5 • 105 Volt/m can be created both in the plasma regions of beam absortion and near limiters.
Sensitization and Charge Carrier Kinetics in ZnO Powders
Authors: Schindler Karl-Michael , Kunst Marinus 
Published: February 2015

Abstract
The influence of the excess charge carrier injection mechanism on the excess charge carrier dynamics in ZnO powder is investigated by contactless transient photoconductivity measurements. Excess charge carriers were produced by above bandgap light, subbandgap light and by injection from an adsorbed dye (Rhodamine B) after excitation of this dye. In all these cases the transient photoconductivity decay extends over a large time range but only after band-to-band excitation an appreciable decay is observed in the microsecond time range. The experimental results are discussed in particular with respect to photocatalysis.
Die Bedeutung des Ionenradius diamagnetischer Kationen für die ESR-Linienbreite von dotierten, antiferromagnetischen Verbindungen
Authors: Dräger K. 
Published: February 2015

Polycrystalline samples of diamagnetically doped Cr2O3, still being antiferromagnetic, have been investigated by ESR in their high temperature region. In all mixed crystals of [MxCr1 - x]2O3- type with x < 0.15 a variation of the ESR line width according to ΔB(x) = ΔB(0) [1 - αx] was found. While ΔB decreases with x as expected for M = Al, Ga and Sc, it increases for M = In, Y, Lu, La and Bi.
This behaviour cannot be explained by magnetic delution alone. By considering the local distortions in an antiferromagnetic compound caused by incorporated foreign ions, a statistical model is developed that describes the observed ΔB(x) behaviour quantitatively.
Non-Differentiable Structure in the Generalized Mandelbrot Set
Authors: Peinke J. , Parisi J. , Röhricht B. , Rössler O. E. , Metzler W. 
Published: February 2015

Abstract
The generalized Mandelbrot set, described previously, contains - like the original Mandelbrot set - non-differentiable self-similar fractal structures. An example looking like a vortex structure is presented along with a corresponding generalized Julia set.
Electrical Characterization of La2-xSrxCuO4-y Superconductors
Authors: Chiodelli G. , Campari-Viganò G. , Massarotti V. , Flor G. 
Published: February 2015

Abstract
The electrical behaviour of La2-xSrxCuO4-y solid solutions (with x = 0, x = 0.025, x = 0.05, and x = 0.15) at temperatures between 10 and 900 K and under different oxygen partial pressure pO2 = 1 ÷ 10-6 atm) has been investigated. The samples prepared and measured under an O2 flux (i.e., with y = 0) show a superconducting transition with Tc = 46, 29. 37 K for x = 0. 0.05 and 0.15, respectively. The samples with x = 0.025, y = 0, and x = 0, y ≠ 0 exhibit no sign of superconductivity. In the temperature range 100-900 K. La2CuO4 is semiconducting, whereas the electrical resistivity is independent of temperature for the x =0.025 sample, and the x = 0.05 and x = 0.15 are metallic.
11B-Quadrupole Hyperfine Structure in the Rotational Spectrum of Phenyldifluoroborane
Authors: Vormann Kirsten , Dreizler Helmut 
Published: February 2015

Abstract
We present an investigation and interpretation of the 11B-quadrupole hyperfine structure (hfs) in the rotational spectrum of phenyldifluoroborane in the torsional ground state of the BF2 group. The measurements were made with a microwave Fourier transform (MWFT) spectrometer in the frequency range between 5 and 8 GHz.
An Electrolytically Generated, Localized Hole Center in Quartz
Authors: Vassilikou-Dova A. B. , Eftaxias K. , Lehmann G. 
Published: February 2015

Abstract
In natural smoky quartz and neutron-irradiated, initially colorless quartz a new hole center was formed electrolytically at temperatures near 1100 K in addition to the well-known smoky quartz center. Unlike the latter its electron paramagnetic resonance spectra can already be measured at room temperature due to firm localization of the hole on one oxygen. It is characterized by fairly small hyperfine splittings due to Al impurity and significant deviations of all three principal g factors from that of a free electron. A tentative model for the structure of this center is proposed.
An activation energy of 215 kJ/mol was determined for this electrolytic coloration from the temperature dependence of the electrolysis currents.
On a Variable of the Quasi-particle Transformation of the Hamiltonian of an Odd-Nucleus
Authors: Demirhan Doğan , Büyükkiliç Fevzi 
Published: February 2015

Abstract
The canonical transformation of the general BCS Hamiltonian has been performed. The energy spectrum of 73Ta181 is determined and the calculated energy values arc plotted as a function of the auxiliary variable z of the transformation for three different values of the deformation parameter.
Bhatia-Young Model Calculations of the Thermodynamic Properties of TKEBS-Based Binary Liquid Mixtures
Authors: Gallego L. J. , Somoza J. A. , Silbert M. 
Published: February 2015

Abstract
The simplified random phase approximation Bhatia-Young model has been used to evaluate the properties of mixing and the concentration fluctuations of the binary liquid mixtures of TKEBS with cyclohcxane. carbon tetrachloride and benzene. At this level of description the details of the potentials are not important; only the values of the long-wavelength limit of the average effective ordering pair potential and its temperature derivative are required. In the three mixtures the constituent molecules are assumed to be globular in shape.
The Molecular Zeeman Effect of Imines. I. Methanimine, its Molecular g-Tensor, its Magnetic Susceptibility Anisotropies, its Molecular Electric Quadrupole Moment, its Electric Field Gradient at the Nitrogen Nucleus, and its Nitrogen Spin-Rotation Coupling
Authors: Krause H. , Sutter D. H. 
Published: February 2015

Abstract
The rotational Zeeman effect has been observed in methanimine which was produced from ethylenediamine by flash pyrolysis. The observed vibronic ground state expectation values of the molecular g-values, the magnetic susceptibility anisotropies and the molecular electric quadrupole moments are: gaa = -1.27099(22), gbb= -0.18975(7), gcc= -0.03440(8), 2ξaa-ξbb-ξcc = 12.49(19) · 10-6 ergG-2mol-1, 2ξbb-ξcc-ξaa = 5.22(11) · 10-6 ergG-2 mol-1 Qaa = 0.43(17) · 10-26esu cm2, Qbb= 1.08(10) · 10-26 esu cm2, and Qcc= -1.51 (26) . 10-26 esu cm2. With the TZVP ab initio value for the out-off plane electronic second moment as additional input, reliable values can be given also for the individual components of the magnetic susceptibility tensor and for the bulk susceptibility:
ξ = (ξaa + ξbb + ξcc)/3=-13.13(88) · 10-6 erg G -2 mol-1.
From low-J a-and b-type zero field transitions the spin-rotation coupling constants and the 14N nuclear quadrupole coupling constants could be redetermined with improved accuracy. These data are compared with our new theoretical results.
Chaotic and Periodic Motions of Satellites in Elliptic Orbits
Authors: Koch B. P. , Bruhn B. 
Published: February 2015

Abstract
The spinning motion of aspherical satellites whose center of mass moves in a given elliptic polar orbit around an oblate central body is investigated using analytical and numerical methods. In the case of a magnetic satellite, dipole-dipole interaction with the central body is included. For small eccentricity, oblateness and magnetic interaction, the Melnikov method is used to study chaotic and perodic motions. The parameter dependence of the width of the chaotic layer and of the periodic resonances is discussed. For some selected parameter values the theoretical predictions are checked by numerical methods.
Reactions of Bis(hexamethyldisilazanyl)manganese(II) with Nitrogen Containing Ligands: Syntheses and X-Ray Structures of [Mn( 1,10-phen){N(SiMe3)2}2] and [Mn(4,4' -bipy){N(SiMe3)2}2] ·THF
Authors: Andruh Marius , Roesky Herbert W. , Noltemeyer Mathias , Schmidt Hans-Georg 
Published: February 2015

Abstract
The reaction of [Mn{N(SiMe3)2}2 (THF)] 1 with 2,2'-bipyridine (2,2'-bipy), 1,10-phenan-throline (1,10-phen) and 4,4'-bipyridine (4,4'-bipy) yields three new complexes: [Mn(2,2'-bipy){N(SiMe3)2}2] 2, [Mn(1,10-phen){N(SiMe3)2}2] 3, and [Mn(4,4'-bipy){N(SiMe3)2}2] · THF 4. The crystal structure of 3 reveals mononuclear species with pseudo-tetrahedral coordinated manganese(II) ions. Crystal data for 3: orthorhombic, a = 1741.0(2), b = 1879.3(3), c = 1967.0(3) pm, V = 6.436(2) nm3, Z = 8, space group Pbca. Compound 4 crystallizes in the monoclinic system, space group P 21/c; the lattice parameters are: a = 2139.5(3), b = 925.30(10), c = 1786.4(2) pm, β = 101.34(1)°, V= 3.4675(7) nm3, Z = 4.
The molecular structure of 4 consists of zig-zag infinite chains, with bridging 4,4'-bipyridine groups.
Preparation and Properties of Rhodium(III) Complexes with the Tetradentate Ligand N,N'-Bis(2'-pyridinecarboxamide)-1,8-naphthalene
Authors: Manessi-Zoupa Evy , Zafiropoulos Theodoros F. , Perlepes Spyros P. 
Published: February 2015

Abstract
Synthetic procedures are described that allow access to a number of new Rh(III) complexes with the tetradentate bis-amide ligand N,N'-bis(2'-pyridinecarboxamide)-1,8-naphthalene (LH2). These complexes have the formulae Rh(LH2)Cl3, Na[RhLX2] • H2O (X = Cl, CN) and [RhLA2]ClO4 (A = pyridine, 1-methylbenzotriazole). The compounds have been characterized by elemental analyses, conductivity measurements, X-ray powder patterns, spectroscopic (IR, UV/VIS, 1H NMR) studies and electrochemical methods. The neutral amide behaves as a bis-bidentate ligand in the oligomeric or polymeric, octahedral complex Rh(LH2,)Cl3. Monomeric, trans octahedral structures are assigned for the complexes of L2− in the solid state; the doubly deprotonated ligand acts as a tetradentate chelating agent with the four nitrogens as ligating atoms.
Copper(II) Complexes of Hydrazone Derivatives
Authors: Souza P. , Mendiola M. A. , Arquero A. , Fernández V. , Gutiérrez-Puebla E. , Ruiz-Valero C. 
Published: February 2015

Three benzil based, macrocyclic oxygen-, nitrogen-, and sulfur-containing ligands, (3,4,10,11 -tetraphenyl-1,2,5,6,8,9,12,13-octaazacyclotetradeca-7,14-dithione-2,4,9,11 -tetraene) ethanol (L1), 10,1 l-diethoxy-3,4,10,11-tetraphenyl-1,2,5,6,8,9,12,13-octaazacyclotetradeca- 7.14-dithione-2,4-diene (L2), (3,4,10,11 -tetraphenyl-1,2,5,6,8,9,12,13-octaazacyclotetradeca- 7.14-dione-2,4,9,l 1-tetraene) ethanol (L3); a cyclic ligand, 6-ethoxy-l,6-diphenyl-4-oxo- 3,4,5,6-tetrahydro-2,3,5-triazine (L5) and two open chain ligands, benzilsemicarbazone (L6) and benzilbisthiosemicarbazone (L4) are reported. These ligands react with copper(II) chloride, nitrate and acetate. The complexes obtained have been characterized on the basis of NMR , IR, electronic and mass spectral studies, conductance and analytical data. The stoichiometry and the spectroscopic data o f the complexes indicate that the copper ions are coordinated by neutral ligands or by ligand anions formed by loss o f protons from the ligand.
The molecular and crystal structure of 6-ethoxy-l,6-diphenyl-4-oxo-3,4,5,6-tetrahydro- 2,3,5-triazine (L 5) was determined by X-ray diffraction; the space group is triclinic, P1̄ with a = 7.865(1), b = 14.101(6), c = 15.733(9) Å, α = 69.10(3)°, β = 75.62(2)°, γ = 86.69(2)°, V = 1578(1) Å3, Z = 4.
Synthese und Struktur von 3,3-Diorganyl-2,4-dioxa-l,5-dithia- 1,1,5,5-tetraoxid-3-silacyclohexanen und -heptanen / Syntheses and Structure of 3,3-Diorganyl-2,4-dioxa-1,5-dithia-1,1,5,5-tetraoxid- 3-silacyclohexanes and -heptanes
Authors: Sartori Peter , Jüschke Ralf , Boese Roland , Bläserb Dieter 
Published: February 2015

Abstract
Reactions of di-silver-1,n-alkanedisulfonates 1a (n = 1) and 1b (n = 2) with Cl2SiR1R2 lead to the monomerie 3,3-diorganyl-2,4-dioxa-1,5-dithia-1,1,5,5-tetraoxid-3-silacyclohexanes (for n = 1) 2a (R1 = R2 = Me), 3a (R1 = Me and R2= Ph) and 4a (R1 = R2 = Ph) and -heptanes (for n = 2) 2b (R1 = R2 = Me), 3b (R1 = Me and R2 = Ph) and 4b (R1 = R2 = Ph). In the case of 2a-4a a competition reaction is observed leading to the dimerization products 5a (R1 = Me and R2 = Me), 6a (R1 = Me and R2 = Ph) and 7a (R1 = Ph and R2 = Ph). The six-membered ring-systems of 2a-4a are compared with related silanes. An X-ray structure analysis is per­formed for the 3,3-diphenyl-2,4-dioxa-1,5-dithia-1,1,5,5-tetraoxid-3-silacycloheptane (4b).
Poly(trifluoromethanesulfonatosilyl)methanes - Precursors to Polysilylmethanes
Authors: Bommers Sebastian , Schmidbaur Hubert 
Published: February 2015

Abstract
A new and efficient synthetic route to di- and tri(silyl)methane is presented. Starting from bis- and tris(phenylsilyl)methane, bis- and tris(trifluoromethanesulfonatosilyl)methane can be obtained by Si-Ph cleavage with equivalent quantities of trifluoromethanesulfonic acid (triflic acid). Their reduction with lithium aluminium hydride yields di- and tri(silyl)methane. Substitution of the previously employed liquid anhydrous hydrogen bromide by triflic acid thus offers an experimentally more simple alternative with shorter reaction times and high selectivity.
Synthesis and Vibrational and Mass Spectra of Ph3SnO2PMe2, Ph3SnO2PMePh and Ph3SnO2PPh2
Authors: Shihada Abdel-Fattah 
Published: February 2015

Abstract
The reactions of (Ph3Sn)2O with PhMePOCl and with Ph2POCl lead to Ph3SnO2PMePh and Ph(SnO2PPh2, respectively. Ph3SnO2PMe2 has been prepared from the reaction of (Ph3Sn)2O and Me2PO2H in toluene. The IR and Raman spectra of Ph3SnO2PMe2, Ph3(SnO2PMePh and Ph3SnO2PPh2 are found to be consistent with polymeric structures with pentacoordinated tin atoms. The EI mass spectra indicate that the principal fragmentation processes of Ph3SnO2PRR′ (RR′ = Me2, MePh, Ph2) appear to occur by loss of phenyl radicals from tin and by elimination of the entire diorganophosphinate group.
Neutronenbeugungs-Untersuchung von Mg(IO3)2·4H2O -Einkristallen / Neutron Diffraction Studies on Mg(IO3)2 · 4H2O Single Crystals
Authors: Möller Hendrik , Suchanek Ellen , Lutz Heinz Dieter , Paulus Werner 
Published: February 2015

Abstract
The crystal structure of Mg(IO3)2·4H2O has been determined by neutron single crystal diffraction (P21/c, Z = 2, R = 2,2% on the basis of 1107 observed reflections). Mg(IO3)2·4H2O forms a layered structure built up of octahedral Mg(H2O)4(IO3)2 units linked by hydrogen bonds. The two crystallographically different water molecules are in­ volved in asymmetric, nearly linear hydrogen bonds to adjacent iodate ions (νOD of matrix isolated HDO: 2480, 2475, 2425 und 2412 cm-1, IR spectroscopic data, 90 K). The strength of the hydrogen bonds as well as that of other iodate hydrates is discussed in terms of both the synergetic effect and Brown’s bond valences.
Synthese, Reaktivität und Struktur von Semicorrinatcobalt-Komplexen [1] / Synthesis, Reactivity and Structure of Cobalt Semicorrinate Complexes [1]
Authors: Saalfrank Rolf W. , Struck Oliver , Peters Karl , Schnering Hans Georg von 
Published: February 2015

Abstract
Recently we have shown that reaction of copper(II) acetate with pyrrolidines 3 (HL1) and 4 (HL2) leads to the formation of the 2D-coordination polymer 1 and the helical 1 D-polymer 2. Ligands of semicorrin type 9 (HL3-5) exhibit similar structural motives compared with the tridentate pyrrolidine ligands 3 and 4. Reaction of semicorrin 9a (HL3) with Co(II) acetate yields the mononuclear chelate complex 10a (CoL3
2), whereas in the presence of oxygen the formation of the oxidation product 14 [CoL3
2(OAc)] is observed. The chiral semicorrin ligands 9b, c (HL4, HL5) react with metal(II) acetates to give the complexes 10b,c-13b,c via diastereospecific complexation. The structures of the cobalt complexes have been established by single-crystal X-ray diffraction.
Kristallstruktur und hydrothermale Darstellung der Schichtverbindung Be2(PO4)(OH)·2H2O / Crystal Structure and Hydrotherm al Synthesis of the Layered Compound Be2(PO4)(OH)·2H2O
Authors: Robl Christian , Göbner Volker 
Published: February 2015

Abstract
Colourless monoclinic single crystals of Be2(PO4)(OH)·2H2O (space group P21/n) have been prepared under hydrothermal conditions in aqueous solution. Crystal data: a = 631.7(1), b = 1108.7(2), c = 812.7(2) pm, β = 105.83(2)°, 910 unique reflections, 108 parameters, Rg = 0.0233. P is tetrahedrally coordinated by 4 oxygen atoms. Each of the two crystallographically unique Be atoms has two phosphate oxygen atoms, one water molecule, and one OH group as coordination partners. The tetrahedra share common vertices and build up a two-dimensionally infinite pattern. The OH group links the two unique Be centered tetrahedra. Loss of water commences at 300 °C and is finished at 580 °C.
Electrosynthesis of 2-Alkyl-4(3H)-quinazolinones
Authors: Estrada Eva , Rieker Anton 
Published: February 2015

Abstract
Electroreduction of 2-nitrobenzonitrile in a variety of alcohols leads to 2-alkyl-4(3 H)-quinazolinones via incorporation of the alkyl chain of the alcohols under cyclization. Physical properties and spectroscopic data of the quinazolinones and a probable pathway of their formation are given.
Conformational Aspects of the p-Nitrosophenolate Anion and Related Compounds: NMR Study and ab initio 6-31G Optimizations of Molecular Structures
Authors: Albert Klaus , Häfelinger Günter , Milart Piotr , Krygowski Tadeusz Marek , Kühn Till , Pursch Matthias , Strohschein Sabine 
Published: February 2015

Abstract
The p-nitrosophenolate anion, PNPA (3), represents an excellent example of variable π-electron transfer demanded by a network of different hydrogen bonds. The limiting structures of mono-protonation in the solid state and in solution are either the p-nitrosophenol (1) or the p-quinonoxime (2) molecules. For the systems 1 to 3 and the related compounds 4 to 7 are results of ab initio 6-31G HF MO optimizations of molecular structures presented which are calculated additionally in variously rotated conformations. Solid state 13C-CP/MAS NMR spectra of two PNPA salts 8 and 9 have been recorded at 7.0 Tesla. The protonation of 8 and 9 was studied in solution using a 400 MHz NMR spectrometer recording the variations in 1H and 13C NMR chemical shifts on changing the solvent from DMSO-d6 to D2O in steps of 25%. The 2D 1H-13C correlated spectrum leads to unambigous assignment of NMR signals. From the coalescence temperature of 1H signals of 9 the experimental barrier of rotation in D2O was determined as 16.9 ± 0.1 kcal mol-1. The calculated gas phase rotational barrier for free PNPA is with 26.9 kcal mol-1 much higher, but is lowered by calculations for the Li-salt 6 c to 14.5 kcal mol-1 and to 11.8 kcal mol-1 for the protonated PNP If. The in-plane inversion of PNPA through 3c is calculated to be extremely high with 52.4 kcal mol-1. The effects of rotation of substituents to orthogonal conformations on calculated energies and on intramolecular distances were studied thoroughly.
Calorimetrie an Lanthantrihalogeniden und Ammoniumlanthanhalogeniden / Calorimetry of Lanthanum Trihalides and of Ammonium Lanthanum Halides
Authors: Oppermann H. , Morgenstern A. , Ehrlich S. 
Published: February 2015

By determination of the enthalpies of solution of lanthanum oxide and of lanthanum trihalides in 4n HX we derived the enthalpies of formation of the trihalides at 298 K using tabulated data. On the basis of these data and measured enthalpies of solution in 4n HX of diammonium lanthanum pentahalides, the enthalpies of formation of (NH4)2LaX5 were obtained.
ΔH°B(LaCl3,f,298) = -258,5 ± 0,8 kcal/mol; ΔH°B((NH4)2LaCl5,f,298) = -411,5 ± 1,4 kcal/mol;
ΔH°B(LaBr3,f,298) = -218,7 ± 1,7 kcal/mol; ΔH°B((NH4)2LaBr5,f,298) = -352,8 ± 2,5 kcal/mol;
ΔH°B(LaI3,f,298) = -166,9 ± 2,0 kcal/mol; ΔH°B((NH4)2LaI5,f,298) = -264,7 ± 3,0 kcal/mol.
Ligandenaustauschreaktionen von Molybdänhexacarbonyl mit dreizähnigen diaciden Liganden / Ligand Exchange Reactions of Molybdenum Hexacarbonyl with Tridentate Diacidic Ligands
Authors: Banße W. , Fliegner J. , Hennig H. , Lehmann A. , Starke I. , Tschwatschal F. , Uhlemann E. 
Published: February 2015

Abstract
Ligand exchange reactions of molybdenum hexacarbonyl with tridentate diacidic ligands were studied by means of photochemical and thermal activation. The reaction products were characterized by mass spectrometry. Species such as MoL2, MoH2L2 and MoO2L could be identified.