bluuebunny/crossref_metadata_2025 huggingface dataset:
35Cl NQR and Structural Studies on Substituted Amides, XyC6H5–yNHCOR (X = H or Cl; y = 0, 1 or 2 and R = C(CH3)3, CHClCH3, C6H5 or 2-ClC6H4)
Authors: Gowda B. Thimme , Jyothi K. , Paulus Helmut , Fuess Hartmut
Published: February 2015

35Cl NQR frequencies of some N-(substitutedphenyl)-amides represented by the general formula, XyC6H5−yNHCOR (where X = H or Cl; y = 0, 1 or 2 and R = H, CH3, CH2CH3, CH(CH3)2, C(CH3)3, CH2Cl, CHCl2 or CCl3) have been measured and compared with those of other compounds in the family to analyse the effect of substitution in the side chain on the frequencies. Comparison of 35Cl NQR frequencies of all the N-(2-chlorophenyl)- and N-(2,6-dichlorophenyl)-amides reveals that the presence of alkyl groups in the side chain lowers the frequency, while that of aryl or chlorosubstituted alkyl groups enhance the frequencies to some extent, when compared to the frequencies of either N-(2-chlorophenyl)-acetamide or N-(2,6-dichlorophenyl)-acetamide. In addition, the crystal structures of N-(phenyl)-2-chloro-2-methylacetamide (C6H5NHCOCHClCH3) and N-(phenyl)-2- chloro-benzamide (C6H5NHCO-(2-ClC6H4)) have been determined and the data analysed along with the crystal structures of related compounds. The data (lattice constants in Å) of the new structures are: C6H5NHCO- CHClCH3: monoclinic, P21/c, Z = 4, a = 10.879(2), b = 9.561(2), c = 10.067(2), β = 116.080(10)°; C6H5NHCO-(2-ClC6H4): tetragonal, P4(3), Z = 4, a = 8.795(4), b = 8.795(4), c = 15.115(6), β = 90.0°. It is evident from a comparison, that the side chain substitution influences the C(S)-C(O) bond length, while the effect on the other bond lengths is not significant except for benzanilide. Similarly, only the side chain angles are affected to some extent. The variations do not show definite trends, probably due to the differences in the crystallisations.
Numerical Treatment of the MHD Convective Heat and Mass Transfer in an Electrically Conducting Fluid over an Infinite Solid Surface in Presence of the Internal Heat Generation
Authors: Eldabe N. T. , El-Sakka A. G. , Fouad Ashraf
Published: February 2015

Numerical solutions of a set of non-linear partial differential equations are investigated. We obtained the velocity distribution of a conducting fluid flowing over an infinite solid surface in the presence of an uniform magnetic field and internal heat generation. The temperature and concentration distributions of the fluid are studied as well as the skin-friction, rate of mass transfer and local wall heat flux. The effect of the parameters of the problem on these distributions is illustrated graphically.
On the Newcomb-Benford Law
Authors: Kreiner W. A.
Published: February 2015

It is well known that the leading digit in tables of statistical and physical data is not evenly distributed among the digits 1 to 9. Benford (who collected a large number of data) assumed that they follow a logarithmic law, commonly known as Benford’s Law, although it was proposed earlier by Newcomb. We suggest, however, that the probability of the first digit being a 1, 2, ... depends on the particular distribution function of the data. For example, the size distribution of objects which grow exponentially is found to follow the Newcomb-Benford law. On the other hand, as the experimental data discussed in this paper show, the function governing the probability of the first digit of the weight of fragments obtained from crushing a stone deviates substantially from the Newcomb-Benford Law.
1H NMR Study of Molecular Motions in Thiourea Pyridinium Halide Inclusion Compounds
Authors: Grottel M. , Pajzderska A. , Wasicki J.
Published: February 2015

The proton NMR second moment and spin-lattice relaxation time have been studied for polycrystalline inclusion compounds of thiourea pyridinium chloride, bromide, iodide and their perdeuterated analogues in a wide temperature range. The pyridinium cation reorientation around the pseudohexagonal C6’ symmetry axis over inequivalent barriers and hindered rotation of the thiourea molecule around its C=S bond have been revealed. The activation parameters of the both motions have been found.
Polymesomorphism in N-(p-n-Alkoxybenzylidene)-p-n-Alkylanilines (nO.m) Compounds
Authors: Pisipati Venkata G. K. M.
Published: February 2015

The polymesomorphism exhibited by the famous benzylidene aniline homologues, N-(p-nalkoxybenzylidene)- p-n-alkylanilines (nO.m’s) is presented from the systematic studies carried on these compounds at the centre. The salient features observed are listed. The importance of alkoxy chain length over the alkyl chain in the manifestation of smectic polymorphism in higher homologues of these materials is also discussed.
Theoretical Investigations of the Local Structure and the EPR Parameters of Mn4+ in LiF:U:Mn Crystal
Authors: Wu Shao-Yi , Wei Wang-He , Dong Hui-Ning
Published: February 2015

The local structure and the EPR parameters (zero-field splitting D, g factors g‖ and g⊥ and hyperfine structure constants A‖ and A⊥) ofMn4+ in LiF:U:Mn crystal have theoretically been investigated by using the perturbation formulas of the EPR parameters for a 3d3 ion in trigonally distorted octahedra. In this trigonal Mn4+ center, three U6+ ions locate on (1,1,0), (1,0,1) and (0,1,1) sites, each surrounded by six O2− ions. Thus, the studied system is characterized as the Mn4+ associated with one host F− triangle, one O2− triangle and an additional equivalent F’− triangle containing the three U6+ ions, i.e. an [MnF3O3F’3]8− cluster. The central Mn4+ impurity is found to shift towards the oxygen triangle along the C3 (or [111]) axis by an amount ΔZ (≈ 0.29 Å) due to the strong electrostatic attraction between the Mn4+ and the oxygen triangle (and also the additional equivalent F’− triangle), which increases the trigonal distortion of the Mn4+ center considerably. The calculated EPR parameters based on the above displacement ΔZ agree reasonably with the observed values.
Best Conventional Solutions to the King’s Problem
Authors: Aravind P. K.
Published: February 2015

In the King’s Problem, a physicist is asked to prepare a d-state quantum system in any state of her choosing and give it to a king who measures one of (d+1) sets of mutually unbiased observables on it. The physicist is then allowed to make a control measurement on the system, following which the king reveals which set of observables he measured and challenges the physicist to predict correctly all the eigenvalues he found. This paper obtains an upper bound on the physicist’s probability of success at this task if she is allowed to make measurements only on the system itself (the “conventional” solution) and not on the system as well as any ancillary systems it may have been coupled to in the preparation phase, as in the perfect solutions proposed recently. An optimal conventional solution, with a success probability of 0.7, is constructed in d = 4; this is to be contrasted with the success probability of 0.902 for the optimal conventional solution in d = 2. The gap between the best conventional solution and the perfect solution grows quite rapidly with increasing d.
Rotating Ferrofluid Drops
Authors: Engel Andreas , Lebedev Alexander V. , Morozov Konstantin I.
Published: February 2015

We study the stationary shapes and the rotational motion of drops of magnetic fluids floating in a non-magnetic liquid of equal density and spun up by an externally applied rotating magnetic field. For a sufficiently large magnetic susceptibility of the drop fluid transitions to non axial-symmetric shapes take place when the field amplitude is increased. We give a detailed theoretical account of the character of these shape bifurcations, of the resulting stationary drop forms, and of the slow rotational motion of the drop and compare our findings with results obtained in an experimental realization of the system. Quantitative agreement between theory and experiment can be obtained when saturation effects in the magnetization curve of the ferrofluid are taken into account. PACS numbers: 47.20.Hw, 47.55.Dz, 75.50.Mm
A Theoretical Study of Substituted Stepwise Fluorinated Cyclopropanone Keto-Enol System
Authors: El-Alali Abdullah , Marashdeh Ali A. , Khalil Salim M.
Published: February 2015

MINDO-Forces calculations have been performed with complete optimization of the geometries on stepwise fluorinated cyclopropanones and their enols. Increase in the number of fluorine atoms causes destabilization of cyclopropanone. Perfluorinated enol was found to be present in substantial concentration, as was mentioned in previous work. This is supported by calculations of Gibbs free energies and isodesmic reactions. Geometrical parameters, heats of formation, electron densities, dipole moments and orbital energies (HOMO-LUMO) are reported.
A Time-symmetric Hubble-like Law: Light Rays Grazing Randomly Moving Galaxies Show Distance-Proportional Redshift
Authors: Rössler O. E. , Fröhlich D. , Kleiner N.
Published: February 2015

A new class of dissipative structures is proposed that live in real space rather than phase space. A light ray passing through a soup of randomly moving gravitating masses is a case in point. It suffers a “dynamic path elongation” since the random pushes and pulls have a greater probability of increasing than decreasing its path length. Time reversal then re-shrinks the path in question in a conspirational manner, while a close-by nonselected path gets expanded. This is a new statistical-mechanics phenomenon. The latter at the same time qualitatively reproduces the well-known Hubble phenomenon of distance-proportional light-path expansion in the cosmos. A preliminary quantitative estimate, based on the Birkinshaw equation with an assumed bias factor of three, is also presented.
Thermochromic Excited – State Dipole Moment Measurements of p-Cyano-N,N-diethylaniline in Ethyl Acetate
Authors: Kawski A. , Kuklinski B. , Bojarski P.
Published: February 2015

The effect of temperature on absorption and fluorescence spectra of p-cyano-N,N-diethylaniline (CDEA) in ethyl acetate has been studied for temperatures ranging from 293 K to 418 K. At T = 293 K two fluorescence bands are observed: long wavelength emission (LE) and short wavelength emission (SE) of much lower intensity compared to the first one.With temperature increase (which leads to the decrease of dielectric constant ε of the solvent) the intensity of SE band strongly increases, however its hypsochromic shift compared to the shift of LE band is rather slight. The electric dipole moments for CDEA determined based on this thermochromic method are: μLE
e = 13.4 D and μSE
e = 7.5 D for μg = 5.5 D, and μLE e = 13.9 D and μSE
e = 8.3 D for μg = 6.6 D. The values obtained are compared with those of p-cyano-N,N-dimethylaniline (CDMA) determined using different methods.
Vibrational Properties of Bismutine, BiH3
Authors: Baran Enrique J.
Published: February 2015

Structural and vibrational-spectroscopic data of BiH3 have recently been reported for the first time. On the basis of these data the force constants, mean amplitudes of vibration and thermodynamic functions have been calculated. Some comparisons with the structurally related SbH3 molecule are made.
Extension of MINDO/3-FORCES Method
Authors: Ali J. H. , Shanshal M.
Published: February 2015

The semi-empirical MINDO/3-FORCES method is extended to include the third row elements Si, P, S and Cl. The extended method is tested by calculation of heats of formation, dipole moments, and the first ionization potentials of molecules containing S and Cl. The results agree well with the experimental and theoretical values known in the literature.
In Memoriam Ludwig Waldmann
Authors: Hess Siegfried
Published: February 2015

Ludwig Waldmann, who died on February 9th, 1980, would have become ninety years old on June 8th, 2003. On this occassion, a list of his scientific publications is presented here. To honour Professor Waldmann and to point out his contributions to the progress of science, some comments are made on his publications, after a few brief remarks on his biography.
EPR Investigation of the Structure of a Rhombic Co2+ Center in an NaF Crystal
Authors: Wu Shao-Yi , Dong Hui-Ning
Published: February 2015

The local structure of the rhombic Co2+ center in NaF crystal is investigated by using the perturbation formulas of electron paramagnetic resonance (EPR) gfactors gi(i = x,y, z) and hyperfine constants Ai for a 3d7 (Co2+) ion in rhombic octahedral symmetry based on a cluster approach. In these formulas, the contributions from the admixture among different states, covalency effect as well as rhombic crystal field are included. By studying the EPR data of the rhombic Co2+ center, one can reasonably obtain the local structural (or rhombic distortion) parameters ΔRc(≈ 0.268 Å) for the central Co2+ and ΔRp(≈ 0.181 Å) for the two F− ions along [100] and [010] axes closest to the Na+ vacancy VNa. The reasonableness of the results is also discussed.
Electron Paramagnetic Resonance of Rhyolite and γ-Irradiated Trona Minerals
Authors: Köksal F. , Köseoğlu R. , Bașaran E.
Published: February 2015

Rhyolite from the “Yellow Stone of Nevșehir” and γ-irradiated trona from the Ankara Mine have been investigated by electron paramagnetic resonance at ambient temperature and at 113 K. Rhyolite was examined by X-ray powder diffraction and found to consist mainly of SiO2. Before γ-irradiation, the existing paramagnetic species in rhyolite were identified as ṖO4
2−, ĊH2OH, ĊO3
−, ṠO2
−, ĊO3
3−, and ĊO2
- free radicals and Fe3+ at ambient temperature. At 113 K ṠO2
- , ĊO3
3- , and ĊO2
− radicals and Fe3+ were observed. The γ-irradiation produced neither new species nor detectable effects on these free radicals. The disappearance of some of the radicals at 113 K is attributed to the freezing of their motions. Before γ-irradiation, the trona mineral shows only Mn2+ lines, but after γ-irradiation it indicated the inducement of ĊO3
3− and ĊO2
- radicals at ambient temperature, 113 K, in addition to the Mn2+ lines. The g and a values of the species were determined.
EPR of Gamma Irradiation Damage Centres in Single Crystals of Some Phosphonates and Derivatives
Authors: Aras Erdal , Acar Nurcan , Birey Mehmet
Published: February 2015

The EPR spectra of the phosphorous centred radicals produced by γ-irradiated single crystals of three phosphorous compounds have been observed and identified as the free radicals (OCH3)2 ṖO and (OCH3)2PȮ.
Electron Spin Resonance of Cr3+ in K1–xTlxAl(SO4)2 · 12 H2O
Authors: Jain V. K.
Published: February 2015

The electron spin resonance (ESR) of Cr3+ in K1−xTlxAl(SO4)2·12H2O has been studied at 300 K and 9.45 GHz. The ESR spectrum for x between 30 and 90% shows several chromium complexes. The variation of the zero-field splitting parameter D suggests that monovalent ions play an important role in the trigonal distortion of the water octahedron around the trivalent metal ion in alums. - PASC: 76.30 F.
Adsorption of Trimethyl Phosphite on H-KA, H-NaA, H-CaA and H-NaX Zeolites: an IR Study
Authors: Çiçek E. , Bardakçı B. , Ucun F. , Bahçeli S.
Published: February 2015

Infrared spectroscopy has been used in adsorption studies of trimethyl phosphite (TMP) on the hydrogen (H) form of the A-type and 13X zeolites. Infrared spectra of H-zeolites, except H-KA, show that TMP reacts rapidly with silanol hydroxyls on their surfaces and gives rise to form product molecules such as SiOCH3 and liquid dimethyl phosphite. The unaccomplished adsorption on the H-KA zeolite has been attributed to the occurence of stable KOH hydroxyls with not-exchanged K cations instead of SiOH hydroxyls on this zeolite.
Infrared and NMR (1H & 13C) Spectra of Sodium Salts of N-Bromo-Mono and Di-Substituted-Benzenesulphonamides
Authors: Gowda B. Thimme , Usha K. M.
Published: February 2015

Fifteen sodium salts of mono and di-substituted N-bromobenzene-sulphonamides of the configuration, 4-X-C6H4SO2NaNBr (where X = H; CH3; C2H5; F; Cl; Br; or NO2) and i-X,j- YC6H3SO2NaNBr (where i-X, j-Y = 2,3-(CH3)2; 2,4-(CH3)2; 2,5-(CH3)2; 2-CH3,4-Cl; 2-CH3,5-Cl; 3-CH3,4-Cl; 2,4-Cl2 or 3,4-Cl2) are prepared and characterised by measuring their infrared spectra in the solid state and NMR spectra in solution. The N-Br vibrational frequencies, νN−Br of N-bromoarylsulphonamides vary in the range, 945 - 925 cm−1, while the N-Cl vibrational frequencies, νN−Cl, are observed in the range 950 - 927 cm−1 for the corresponding N-chloroarylsulphonamides. Asymmetric and symmetric SO2 stretching vibrations appear in the ranges, 1391 - 1352 cm−1 and 1148 - 1131 cm−1 for the monosubstituted N-bromoarylsulphonamides, while for the disubstituted N-bromocompounds they absorb in the ranges 1391 - 1331 cm−1 and 1149 - 1121 cm−1, respectively. The chemical shifts of aromatic protons and carbon-13 in all the N-bromoarylsulphonamides have been calculated by adding substituent contributions to the shift of benzene and compared with the observed values. The agreement between the calculated and experimental chemical shifts for different protons or carbon-13 is quite good.
Defect Model of a Tetragonal Sm3+ Center Found from EPR Measurements in CaF2 and SrF2 Crystals
Authors: Zheng Wen-Chen , Dong Hui-Ning , Wu Shao-Yi , Tang Sheng
Published: February 2015

The EPR parameters (g factors g∥, g⊥ and hyperfine structure constants A∥, A⊥) of a tetragonal

(C4v) Sm3+ center in CaF2 and SrF2 crystals are calculated by considering the crystal-field Jmixing

among the ground 6H5/2, the first excited 6H7/2 and second excited 6H9/2 state multiplets.

In the calculations the free-ion and crystal-field parameters of the tetragonal Sm3+-F− center

obtained from polarized laser-selective excitation spectroscopy are used. The calculated results

suggest that the tetragonal Sm3+-F− center is the Sm3+ center found by later EPR measurements.

The g factors g∥, g⊥ and hyperfine structure constants A∥, A⊥ of this EPR center are satisfactorily

explained.
Phase Separation Gives Rise To Nanoparticle Ring Formation
Authors: Govor L.V. , Parisi J. , Bauer G. H.
Published: February 2015

We report on the formation of self-assembled rings of CoPt3 nanoparticles in ultrathin polymer films (ring diameter about 1 μm, particle diameter 6 nm). The polymer thin film was formed by wetting a polymer solution on the surface of water. The process of self-assembling turns out to result from phase separation of the binary polymer solution film used, the subsequent dewetting of the top layer, and its decomposition into droplets on the surface of the bottom layer.
Effects Of Mno-Doping On The Structure Of Sodium Metaphosphate Glasses
Authors: Zotov N. , Schlenz H. , Brendebacha B. , Modrowa H. , Hormesa J. , Reinauerc F. , Glaumc R. , Kirfel A. , Paulmannd C.
Published: February 2015

A combined structural study on ternary phosphate glasses (MnO)x(NaPO3)1−x, x = 0.0, 0.024, 0.048, 0.167, is performed using X-ray diffraction, EXAFS and Raman spectroscopy. The mean Mn-O nearest-neighbour distance and the Mn-O coordination number in the glass with 16.7 mol% MnO are 2.15(2) °A and 5.7±0.4, respectively. Depolymerization of the metaphosphate chains in the NaPO3 glass structure is observed with increasing MnO content by Raman scattering. This leads to a strong decrease of the average chain length and a small decreasing of the average P-O-P bridging angle with increasing MnO content.
Branching Ratio For The Self-Reaction Of Acetonyl Peroxy Radicals
Authors: Emricha Martin , Warneck Peter
Published: February 2015

Mixtures in air of chlorine, acetone, nitrogen dioxide, and nitric oxide (partly) were photolysed at 330 nm wavelength to produce acetonyl peroxy radicals and to determine the fraction of acetonoxy radicals formed in one of the two branches of the self-reaction of acetonyl peroxy, 2CH3COCH2OO· → CH3COCHO + CH3COCH2OH + O2 (3a) and 2CH3COCH2OO· → 2CH3COCH3O· + O2 (3b). In these experiments the decomposition of acetonoxy gives rise to acetyl peroxy radicals, which react with NO2 to form peroxy acetyl nitrate (PAN). The quantum yield of PAN was measured as a function of time. Computer simulations were used to explore the effect of acetonyl peroxy nitrate as an unstable intermediate formed in the reaction CH3COCH2OO· +NO2 ⇄ CH3COCH2OONO2 (9). The experimental data were evaluated to derive for the rate coefficients associated with reaction (3) the branching ratio k3b/(k3a + k3b) = 0.50 ± 0.05 and for the reverse path of reaction (9) the rate coefficient k−9 = 10.0 ± 3 s−1.
Viscosity Of Molten Rare Earth Metal Trichlorides I. Cecl3, Ndcl3, Smcl3, Dycl3 And Ercl3
Authors: Potapov A. , Khokhlov V. , Satoa Y.
Published: February 2015

The kinematic viscosity of molten CeCl3, NdCl3, SmCl3, DyCl3 and ErCl3 has been measured by using a capillary viscometer. The dynamic viscosity was computed by using density data taken from the literature. The viscosity increases with going from CeCl3 to ErCl3. The activation energy of the viscous flow, calculated by the Arrhenius equation, rises in the same order.
Estimation Of The 79Br Nqr Frequencies Of Bromo-Containing Molecules Using Ab Initio Calculations At Different Levels
Authors: Feshin Valentin P. , Shlyapnikov Dmitry B.
Published: February 2015

Ab initio calculations of bromo-containing molecules on the RHF, B3LYP and MP2 levels and 6−31G(d), 6−31+G(d), 6−311G(d) and 6311+G(d) basis sets were executed. They were used to estimate the 79Br NQR frequencies of these molecules. A satisfactory agreement between experimental and estimated NQR frequencies is obtained for the sum of populations of 13p- and 14p-components of the Br atom valence p-orbitals obtained from the RHF, B3LYP and MP2 calculations (particularly from RHF calculations) with the split valence basis sets 6−311G(d) and 6−311+G(d). The agreement between the experimental and estimated NQR frequencies is worse for the populations of the 9p-components of the Br atom valence p-orbitals obtained from these calculations with the basis sets 6−31G(d) and 6−31+G(d). An analogous conformity was not obtained using the populations of other components of the Br atom valence p-orbitals or their total populations obtained from all above-mentioned calculations.
Theoretical Investigations of the Electron Paramagnetic Resonance g Factors for the Trivalent Cerium Ion in LiYF4 Crystal
Authors: Dong Hui-Ning , Wu Shao-Yi
Published: February 2015

The perturbation equations of the EPR parameters g‖ and g⊥ for the lowest Kramers doublet of a 4f1 ion in tetragonal symmetry are established. In these equations, the contributions of the covalency effects, the admixture between J = 7/2 and J = 5/2 states and the second-order perturbation (which is not considered previously) are included. The crystal field parameters for the studied Ce3+ center are calculated from the superposition model. Based on the above perturbation equations and related parameters, the EPR g factors for the Ce3+ center in LiYF4 crystals are reasonably explained. The results are discussed.
Investigation of a Peaked Feature in the Magnetic Susceptibility of YBa2Cu3O6.30 Samples
Authors: Concas Giorgio , Congiu Francesco , Lehmann Alessandra Geddo , Sanna Samuele
Published: February 2015

The static magnetic susceptibility of two different YBa2Cu3O6.30 samples has been measured at different fields in the range 2 - 300 K, using a superconducting quantum interference device magnetometer; one sample has been prepared by oxygen intercalation, the other one by deintercalation. The susceptibility shows a peak near 45 K in both samples, which depends on the field and the magnetic history. The susceptibility of semiconducting and superconducting compounds, with an oxygen content O6.20 and O6.41, respectively, has also been investigated. The presence of the peak in the YBa2Cu3O6.30 samples has been explained by the combined effect of regions with a Curie-like behaviour and superconducting regions. The origin of these regions is discussed.
Infrared, 1H and 13C NMR Spectra of N,N-Dichloroarylsulphonamides, 4-X-C6H4SO2NCl2 (X = H, CH3, C2H5, F, Cl or Br) and i-X, j-YC6H3SO2NCl2 (i-X, j-Y = 2,3-(CH3)2, 2,4-(CH3)2, 2,5-(CH3)2, 2-CH3, 4-Cl, 2-CH3, 5-Cl, 3-CH3, 4-Cl, 2,4-Cl2 or 3,4-Cl2)
Authors: Gowda B. Thimme , Jyothi K. , Damodara N.
Published: February 2015

Several mono- and di-substituted N,N-dichloroarylsulphonamides of the configuration, 4-XC6H4SO2NCl2 (where X = H, CH3, C2H5, F, Cl or Br) and i-X, j-YC6H3SO2NCl2 (where i- X, j-Y = 2,3-(CH3)2, 2,4-(CH3)2, 2,5-(CH3)2, 2-CH3,4-Cl, 2-CH3,5-Cl, 3-CH3,4-Cl, 2,4-Cl2 or 3,4-Cl2), respectively, were prepared, characterised and their infrared spectra in the solid state and NMR spectra in solution state were measured and correlated. Comparison of the infrared spectra of the N,N-dichloroarylsulphonamides with the corresponding arylsulphonamides and Nchloroarylsulphonamides revealed that the infrared absorption bands in the ranges, 790 - 735 cm−1 and 595 - 546 cm−1 are due to N-Cl asymmetric and symmetric stretching vibrations, respectively, and that the effect of ring substitution on the N-Cl frequencies is not consistent. The frequencies in the ranges 1384 - 1333 cm−1 and 1181 - 1143 cm−1 are, respectively, assigned to S=O asymmetric and symmetric modes of vibration. The effect of substitution in the phenyl ring in terms of electron withdrawing and electron donating groups is non-systematic. Since the chemical shift depends on the electron density around the nucleus, empirical correlations relating the chemical shifts to the structures have been considered. The chemical shifts of aromatic protons and carbons in all the N,Ndichloroarylsulphonamides have been calculated by adding substituent contributions to the shift of benzene. Considering the approximation made, the agreement between the calculated and experimental chemical shifts is good.
The Viscous Properties of Diols. III. 1,2- and 1,4-Butanediol in Water and 1-Pentanol
Authors: Czechowski Grzegorz , Rabiega Arkadiusz , Jadzyn Jan
Published: February 2015

Viscosity measurements were performed for solutions of CH3CH2CH(OH)CH2(OH) and HO(CH2)4OH, in water and 1-pentanol, at 10 - 50 ºC. The activation energy and viscosity excess were derived from the data. A peculiarity in the concentration dependence of the viscosity excess on was observed for both diols dissolved in water.
Theoretical Studies of the Optical Spectra and EPR Parameters of CaWO4: Sm3+ Crystal
Authors: Donga Hui-Ning , Donga Hui-Ning , Donga Hui-Ning , Tanga Hong , Luoc Xiao-Bing , Wub Shao-Yi , Wub Shao-Yi
Published: February 2015

The optical spectra and EPR parameters (g factors g||, g⊥ and hyperfine structure parameters A||,

A⊥ of 147Sm and 149Sm) of Sm3+ in CaWO4 crystal are calculated from the second-order perturbation

formulas of EPR parameters for a 4f5 ion in tetragonal symmetry. In these formulas, the Jmixing

among the 6HJ (J = 5/2, 7/2 and 9/2) states via crystal-field interactions, the mixtures among

the states with the same J value via spin-orbit coupling interaction and the interactions between the

lowest Kramers doublet Γ γ and the same irreducible representations in the other 11 Kramers doublets

Γx via the crystal-field and orbital angular momentum (or hyperfine structure) are considered.

The theoretical results agree reasonably with the observed values.
Relationship between the 2-body Energy of the Biswas-Hamann and the Murrell-Mottram Potential Functions
Authors: Lim Teik-Cheng
Published: February 2015

The two-body interactions in the Biswas-Hamann (BH) and Murrell-Mottram (MM) potential functions are analytically related in this paper by equating the zeroth to second differentials at equilibrium bond length. By invoking the Maclaurin series expansion for the exponential term, the MM potential function could be expressed in a manner that enables comparison of repulsive and attractive terms. Approximate and refined sets of scaling factors were obtained upon comparing the indices and coefficients, respectively. Finally, the suitability for each set of scaling functions is discussed in terms of the “softness” of the bonds.
On Laplacian Eigenvalues of a Graph
Authors: Zhou Bo
Published: February 2015

Let G be a connected graph with n vertices and m edges. The Laplacian eigenvalues are denoted by μ1(G) ≥ μ2(G)≥ · · · ≥μn−1(G) > μn(G) = 0. The Laplacian eigenvalues have important applications in theoretical chemistry. We present upper bounds for μ1(G)+· · ·+μk(G) and lower bounds for μn−1(G)+· · ·+μn−k(G) in terms of n and m, where 1 ≤ k ≤ n−2, and characterize the extremal cases. We also discuss a type of upper bounds for μ1(G) in terms of degree and 2-degree.
Mini Fission-Fusion-Fission Explosions (Mini-Nukes). A Third Way Towards the Controlled Release of Nuclear Energy by Fission and Fusion
Authors: Winterberg F.
Published: February 2015

Chemically ignited nuclear microexplosions with a fissile core, a DT reflector and U238 (Th232) pusher, offer a promising alternative to magnetic and inertial confinement fusion, not only burning DT, but in addition U238 (or Th232), and not depending on a large expensive laser of electric pulse power supply. The prize to be paid is a gram size amount of fissile material for each microexplosion, but which can be recovered by breeding in U238.

In such a “mini-nuke” the chemical high explosive implodes a spherical metallic shell onto a smaller shell, with the smaller shell upon impact becoming the source of intense black body radiation which vaporizes the ablator of a spherical U238 (Th232) pusher, with the pusher accelerated to a velocity of ∼200 km/s, sufficient to ignite the DT gas placed in between the pusher and fissile core, resulting in a fast fusion neutron supported fission reaction in the core and pusher. Estimates indicate that a few kg of high explosives are sufficient to ignite such a “mini-nuke”, with a gain of ∼103, releasing an energy equivalent to a few tons of TNT, still manageable for the microexplosion to be confined in a reactor vessel.

A further reduction in the critical mass is possible by replacing the high explosive with fast moving solid projectiles. For light gas gun driven projectiles with a velocity of ∼ 10 km/s, the critical mass is estimated to be 0.25 g, and for magnetically accelerated 25 km/s projectiles it is as small as ∼ 0.05 g.

With the much larger implosion velocities, reached by laser- or particle beam bombardment of the outer shell, the critical mass can still be much smaller with the fissile core serving as a fast ignitor.

Increasing the implosion velocity decreases the overall radius of the fission-fusion assembly in inverse proportion to this velocity, for the 10 km/s light gas gun driven projectiles from 10 cm to 5 cm, for the 25 km/s magnetically projectiles down to 2 cm, and still more for higher implosion velocities.
A General ANNV Family with a Common Special Kac-Moody-Virasoro Symmetry Algebra
Authors: Hu Heng-Chun , Lou S. Y.
Published: February 2015

A general asymmetric Nizhnik-Novikov-Veselov (ANNV) family with an arbitrary function of high order group invariants is proposed. It is proved that the general ANNV family possesses a common infinite dimensional Kac-Moody-Virasoro symmetry algebra. The Kac-Moody-Virasoro group invariant solutions and the Kac-Moody group invariant solutions of the ANNV family are also studied.- PACS: 02.30.Jr, 02.30.Ik, 05.45.Yv.
The Viscous Properties of Diols. V. 1,2–Hexanediol in Water and Butanol Solutions
Authors: Jarosiewicz Paweł , Czechowski Grzegorz , Jadżyn Jan
Published: February 2015

The paper presents the results of viscosity measurements performed on 1,2-hexanediol in water and n-, s- and t-butanol solutions in the whole range of concentrations, at different temperatures. The activation energy for viscous flow of the solutions and the viscosity excess, were determined.
The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part III: The Lattice Energy of Borazine (B3N3H6) and its Packing in the Solid State*
Authors: Raabe Gerhard
Published: February 2015

A previously presented quantum-chemical scheme has been used to calculate the lattice energies of borazine (B3N3H6), the low pressure polymorph of benzene (C6H6), and of borazine in the lowpressure benzene lattice utilizing some frequently used semiempirical methods (CNDO/2, INDO, MINDO/3, MNDO, AM1, PM3, MSINDO). With all methods the lattice energy of the title compound was found to be less favourable than that of isoelectronic benzene, which offers an explanation of the significantly lower melting point of B3N3H6. Calculation of the lattice energy of borazine in the crystal lattice of the low-pressure modification of benzene revealed that the interactions between the molecules in this environment are not so stabilizing as those in its own lattice. This is predominantly due to a less favourable contribution of the dispersion energy. The semiempirical results have qualitatively been confirmed by quantum-chemical calculations on small molecular clusters at the MP2/6-31+G*//HF/6-31+G* level of ab initio theory. In these calculations we assumed pairwise additivity of the intermolecular interactions and calculated the energy of interaction between a reference molecule and all those neighbours to which the shortest intermolecular distance does not exceed 3Å.
The Structures and the Interactions of Soliton in two (2+1)-dimensional KdV-Type Equations
Authors: Ruan Hang-yu
Published: February 2015

Exact solutions in two (2+1)-dimensional KdV-type (Sawada-Kodera and Boussinesq) equations are presented by using the bilinear method. The N-breather solution, the solution to describe the interaction between a line soliton and a y-periodic soliton, and the solution to express the interaction between two y-periodic solitons are included in our results. Detailed behavior of interactions between a line soliton and a y-periodic soliton for the SK equation and between two y-periodic solitons for the BS equation are illustrated both analytically and graphically. For these two equations, we only discuss the repulsive interaction keeping the shapes of the soliton unchanged.
Study on New Doubly-periodic Solutions of two Coupled Nonlinear Wave Equations in Complex and Real Fields
Authors: Yan Zhenya
Published: February 2015

In this paper, new doubly-periodic solutions in terms of Weierstrass elliptic functions are investigated for the coupled nonlinear Schr¨odinger equation and systems of two coupled real scalar fields. Solitary wave solutions are also given as simple limits of doubly periodic solutions. - PACS: 03.40.Kf; 02.30Ik
Magnetic and Electric Studies of a New Cu(II) Perovskite-like Material
Authors: Mostafa Mohga F. , Youssef Ahmed A. A
Published: February 2015

Thermal analysis of a lipid-like bilayer of [(CH2)9 (NH3)2]CuCl4 indicates one minor transition at 303 K and the following five major ones (with entropies in J/K-mole):

The initial magnetic susceptibility at 320 Hz and a magnetic field of 160 A/m in the temperature range 75 - 290 K revealed a Curie-Weiss behavior of phase (V) and possible ferromagnetic ordering of phases (VI) and (IV) at low temperatures. The variation of the dielectric permittivity with temperature at 60.0 Hz - 100 kHz indicates large changes of the dipole moment at the transition temperatures. The conductivity is thermally activated and frequency dependent, following the universal power law: σ (ω) =σdc +A(T)ωs(T). Values of s being phase dependent. For phase (I), T > 383 K, band type conduction prevails. Hopping conduction is found in phases(II) and (III). Comparison with other Cuand Cd-containing materials is made. -PACS: 76, 77
An NMR Spin-Echo Study of Diffusion in a Room-Temperature Molten Salt
Authors: Palmer Günter , Richter Joachim , Zeidler Manfred D.
Published: February 2015

Pressure-dependent measurements of self-diffusion in the room-temperature molten salt (RTMS) N,N-butylmethylimidazoliumhexafluorophosphate were carried out at 298 and 308 K. The pressure range lied between ambient pressure and 300 MPa. In addition, methanolic solutions of this RTMS were investigated at ambient pressure. The self-diffusion coefficients of both components are reported as functions of concentration and temperature in the range 293 - 313 K. A modified version of a recently published high-pressure probe is described.
Electrical Conductivity of Molten Binary Ndbr3 – Alkali Bromide Mixtures
Authors: Gadzuric S. , Ingier-Stocka E. , Rycerz L. , Gaune-Escard M.
Published: February 2015

Electrical conductivity of liquid binary NdBr3 - alkali metal bromide mixtures was measured as a function of temperature over the whole composition range. Prior to these measurements, NdBr3 and alkali bromides were reinvestigated: a new assessment of literature data was made because of the discrepancy with reference values on NdBr3, LiBr and CsBr. The classical Arrhenius equation describes well our electrical conductivity data for mixtures. These results are discussed in terms of complex formation in the melts.
Steady State and Dynamic Photophysical Properties of 2-Benzoimidazoleacetonitrile- α-Phenylmethylenes and 1-Aryl-2,2-Dicyanoethenes
Authors: Petkova Irina , Nikolov Peter , Metzova Stefan
Published: February 2015

The steady state and dynamic photophysical characteristics of newly synthesized 2-benzoimidazoleacetonitrile- α-phenylmethylenes (BIA’s) and 1-aryl-2,2-dicyanoethenes (DCE’s) have been investigated in solution at 300 K and in a frozen matrix at 77 K. The compounds have a very low or no emission in solution at 300 K both in non-polar and polar solvents. While in BIA’s a significant fluorescence ability is registered in a frozen ethanol matrix at 77 K, freezing solutions of DCE’s at 77 K does not lead to the appearance of either fluorescence or phosphorescence at 77 K even in the presence of C2H5J. The comparison of the fluorescence ability in aprotic and protic solvents does not show any evidence for the specific influence of the protondonating ability of the solvents on the weak fluorescence caused by the formation of intramolecular hydrogen bonds in excited states. The high fluorescence quantum yield of BIA’s in a frozen matrix at 77 K indicates that intramolecular libration of two heavy groups in the allyl chain is the reason for the weak fluorescence at 300 K. Quantum-chemical calculations support the hypothesis of quenching processes in the excited state of BIA’s at 300 K.
Zero-field Splitting and Local Lattice Distortions for Fe3+ Ions in Some Ib-IIIb-VI2 Semiconductors
Authors: Zheng Wen-Chen , Dong Hui-Ning , Tang Sheng , Zi Jian
Published: February 2015

The EPR zero-field splitting D for Fe3+ ions in some Ib-IIIb-VI2 semiconductors is calculated with the superposition model. The calculated D values, when using the local rotation angles τ (Fe3+) for Fe3+ in CuGaS2 and AgGaS2 crystals, are consistent with the observed values, whereas for Fe3+ in CuAlS2 crystal they are not. The calculated results are discussed. The local lattice distortions except the local rotation angles τ for Fe3+ in CuAlS2 are suggested.
On “Belated Decision in the Hilbert-Einstein Priority Dispute”, published by L. Corry, J. Renn, and J. Stachel
Authors: Winterberg F.
Published: February 2015

In a paper, published in 1997 by L. Corry, J. Renn, and J. Stachel, it is claimed that the recently discovered printer’s proofs of Hilbert’s 1915 paper on the general theory of relativity prove that Hilbert did not anticipate Einstein in arriving at the correct form of the gravitational field equations, as it is widely believed, but that only after having seen Einstein’s final paper did Hilbert amend his published version with the correct form of the gravitational field equations. However, because a crucial part of the printer’s proofs of Hilbert’s paper had been cut off by someone, a fact not mentioned in the paper by Corry, Renn, and Stachel, the conclusion drawn by Corry, Renn, and Stachel is untenable and has no probative value. I rather will show that the cut off part of the proofs suggests a crude attempt by some unknown individual to falsify the historical record.
Why Quarks are Different from Leptons – An Explanation by a Fermionic Substructure of Leptons and Quarks
Authors: Stumpf H.
Published: February 2015

To explain the difference between leptons and quarks, it is assumed that electroweak gauge bosons, leptons and quarks are composites of elementary fermionic constituents denoted by partons (not to be identified with quarks) or subfermions, respectively. The dynamical law of these constituents is assumed to be given by a relativistically invariant nonlinear spinor field theory with local interaction, canonical quantization, selfregularization and probability interpretation. According to the general requirements of field operator algebraic theory, this model is formulated in algebraic Schroedinger representation referred to generating functionals in functional state spaces. The derivation of the corresponding effective dynamics for the composite particles is studied by the construction of a map between the spinor field state functionals and the state functionals of the effective theory for gauge bosons, leptons and quarks. A closer examination of this map shows that it is then and then only selfconsistent if certain boundary conditions are satisfied. The latter enforce in the case of electroweak symmetry breaking the difference between lepton and quark states. This difference can be analytically expressed as conditions to be imposed on the wave functions of these composite particles and leads ultimately to the introduction and interpretation of color for quarks, i.e., the characteristic of their strong interaction
Calculation of the EPR Parameters and the Local Structure for Fe+ on the Zn2+ Site of ZnSiP2
Authors: Wu Shao-Yi , Wei Wang-He , Dong Hui-Ning
Published: February 2015

The zero-field splitting D, g factors gII and g⊥ and the local structure near Fe+ on the Zn2+ site of ZnSiP2 are calculated from high-order perturbation formulas of the EPR parameters for a 3d7 ion in tetragonally distorted tetrahedra based on the cluster approach. According to these studies, we find that the impurity-ligand bonding angle αloc related to the fourfold axis is about 58.05◦ in the studied Fe+ impurity center, which is larger than the metal-ligand bonding angle αh(≈ 56.65◦) in pure ZnSiP2. The EPR parameters based on the above angle αloc agree well with the observed values. The errors of the results are analyzed
Theoretical Explanations of the Optical and EPR Spectra for Tetragonal Yb3+ Center in KMgF3 Crystal
Authors: Dong Hui-Ning , Wu Shao-Yi
Published: February 2015

In this paper, the EPR g factors gII and g⊥ of Yb3+ and hyperfine structure constants AII and A⊥ of 171Yb3+ and 173Yb3+ in KMgF3 crystal are calculated from the two-order perturbation formulae. In these formulae, the contribution of the covalence effects, the admixture between J = 7/2 and J = 5/2 states as well as the second-order perturbation are included. The needed crystal parameters are obtained from optical spectra. The calculated results agree reasonably with the observed values
Solvent Effects on OH Stretching Frequencies for 3-Arylallyl Alcohols
Authors: Hanna Salim Y. , Shandala Moafaq Y. , Khalil Salim M.
Published: February 2015

Eight 3-arylallyl alcohols were prepared, and their OH stretching frequencies were measured in twenty non-HBD solvents at room temperature. The observed stretching bands were highly sensitive to the nature of the solvents. Multiple parameter equations were applied to investigate the solvent effect on the O-H stretching frequency. The most significant solvent parameters were the nucleophilicity parameter and the Gutmann donor number, while the electrophilicity parameter was not significant
On the Impulsive Motion of Flat Plate in a Generalized Second Grade Fluid
Authors: El-Shahed Moustafa
Published: February 2015

We investigate the effect of a transverse magnetic field on the unsteady flow of a generalized second grade fluid through a porous medium past an infinite flat plate. Using fractional partial differential equations, we are able to describe the velocity and stress fields of the flow. We also obtain exact analytic solutions of these differential equations in terms of the Fox’s H-function
Exact Solutions of the N-dimensional Radial Schrödinger Equation with the Coulomb Potential via the Laplace Tranform
Authors: Chen Gang
Published: February 2015

The second-order N-dimensional Schrödinger differential equation with the Coulomb potential is reduced to a firstorder differential equation by means of the Laplace transform and the exact bound state solutions are obtained. It is shown that this method solving the Schrödinger equation may serve as a substitute for the factorization approach also in lower dimensions. - PACS numbers: 03.65.Ge.
Mean Amplitudes of Vibration of the trans-IO2F4 – Anion
Authors: Baran Enrique J.
Published: February 2015

The mean amplitudes of vibration of the trans-IO2F4 − anion have been calculated from known spectroscopic data between 0 and 1000 K. Bond peculiarities are discussed in comparison with those of trans-IO2F5
2− and of some other structurally related species
Structural Role of Water in a Sodium Phosphate Glass by Neutron Diffraction
Authors: Hoppe U. , Kranold R. , Stachel D. , Barz A. , Benmore C. J.
Published: February 2015

Neutron diffraction with isotopic H/D-substitution was used to study the network-modifying effect of water in a H2O-Na2O-2P2O5 glass. The resolved fractions of P−OT and P−OB bonds and the O−O coordination number indicate similarity to the specifics of a metaphosphate structure. Thus, oxygen of H2O added ruptures a P−O−P bridge, increasing the number of terminal oxygens. The combined analysis of the first-neighbour peaks in the correlation functions of the hydrogenated and deuterated samples yields H−O distances of 0.101 and 0.157 nm and H−P distances of 0.223 and 0.250 nm. Such distances are well explained with the formation of O−H· · ·O hydrogen bridges. The corresponding O−O distances superpose with the edge lengths of the PO4 tetrahedra. Significant fractions of short H−H distances typical of water molecules (0.155 nm) or clustering of hydrogen bridges are not detected. The Na−O coordination number of five is similar to that found for the NaPO3 glass.
The Photon Attenuation Coefficients and Thermal Conductivity of Volcanic Rocks
Authors: Akkurt I. , Ozkahraman H. T. , Mavi B. , Akkurt A.
Published: February 2015

The linear attenuation coefficient (μ cm−1) of photon propogation and the thermal conductivity have been determined for some volcanic rocks, which are commonly used materials in building constructions especially as a cladding stone. The linear attenuation coefficient calculated using XCOM is compared with the measurement. Thermal conductivity has been extracted from P-Wave velocity measured using a Pundit apparatus. The relation between thermal conductivity and the attenuation coefficient are also investigated.
New Variable Separation Excitations of a (2+1)-Dimensional Broer-Kaup-Kupershmidt System Obtained by an Extended Mapping Approach
Authors: Zheng Chun-Long , Fang Jian-Ping , Chen Li-Qun
Published: February 2015

Using an extended mapping approach, a new type of variable separation excitation with two arbitrary functions of the (2+1)-dimensional Broer-Kaup-Kupershmidt system (BKK) is derived. Based on this excitation, abundant propagating and non-propagating solitons, such as dromions, rings, peakons, compactons, etc. are found by selecting appropriate functions. - PACS: 05.45.Yv, 03.65.Ge
MINDO – Forces Calculation of Some Substituted Phenylallyl Cations
Authors: Hanna Salim Y. , Khalil Salim M. , Shandala Moafaq Y.
Published: February 2015

MINDO-Forces SCF-molecular orbital calculations with complete geometry optimization have been performed on x-substituted phenylallyl cations, where x is H, OCH3, NH2, NO2, CN, F and CH3, in ortho, meta, or para positions. Optimized geometrical parameters, electron densities, heats of formation and stabilization energies were obtained. The substitutent effect on the geometrical parameters and the electron density are discussed by correlation analysis.