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101Author    M. F. Mostafa, S. S. ArafatRequires cookie*
 Title    Dielectric Dispersion of New Ferroelectric Cobalt Halide Dimers: Bis-ethanolammonium-hexahalocobaltate, (C 2 H 8 NO) 2 Co 2 X 6 , X = CI/Br  
 Abstract    The AC conductivity in the frequency range 5.0 Hz -10.0 kHz, the magnetic susceptibility in a field of 14.7 and 17.810 4 A/m, and differential thermal analysis at 78 K up to room temperature for bis-(ethanolammonium)Co 2 X 6 ,X = CI and Br are reported. The bromide dimer undergoes an order-disorder transition at 302 K and a displacive type ferroelectric transition at T ~ 220 K. The chloride dimer shows two transitions, the first being in a displacive ferroelectric one at T ~ 210 K showing critical slowing down. The second phase transition, occuring at 282 K, is found to be inactive in the electric measurements. PACS: #76. 74 
  Reference    Z. Naturforsch. 55a, 595—604 (2000); received February 29 2000 
  Published    2000 
  Keywords    Dielectric Permittivity, Phase Transition, Ferroelctric Transition 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0595.pdf 
 Identifier    ZNA-2000-55a-0595 
 Volume    55 
102Author    Liuping Chen, Hans-Dietrich LüdemannRequires cookie*
 Title    Influence of Conformational Equilibria upon the Self-Diffusion of the Conformers in Neat Liquids  
 Abstract    The self-diffusion coefficients D of the isomers of liquid N-isopropyl-N-methylacetamide (IPMAA) and acetylacetone (AC AC) are studied as functions of temperature. For AC AC also pressure dependent studies were undertaken. In IPMAA the eis and trans conformers have almost identical D. In liquid ACAC, D Kclo is always smaller than D cnol , this difference being 15% around 300 K. 
  Reference    Z. Naturforsch. 55a, 605—608 (2000); received April 19 2000 
  Published    2000 
  Keywords    Conformers, Self Diffusion, Neat Liquids, Pressure 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0605.pdf 
 Identifier    ZNA-2000-55a-0605 
 Volume    55 
103Author    Gerhard RaabeRequires cookie*
 Title    The Use of Quantum Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part I: The Three Polymorphs of Glycine  
 Abstract    A method to calculate the lattice energies of organic molecular crystals is described. It is based on the semiempirical quantum chemical MINDO/3 approximation but might also be used within the framework of any other quantum chemical method. The lattice energy is approximated by the sum of dispersion-, induction-, exchange repulsion-, and electrostatic energy. Different, however, from other schemes employed in this field, like for example the atom-atom-potential method, the variables in the expression for the lattice energy have not been fitted to reproduce experimental values and, therefore, the single contributions retain their original physical meaning. Moreover, the method offers the advantage that it may be directly applied to all compounds that can be treated within the framework of the underlying quantum chemical method. Thus, time consuming readjustment of the entire parameter set upon extension of the group of target molecules by another class of compounds becomes obsolete. As an example, the lattice energies of the three polymorphs of glycine are calculated. 
  Reference    Z. Naturforsch. 55a, 609—615 (2000); received March 11 2000 
  Published    2000 
  Keywords    Lattice Energy, Glycine, Semiempirical Methods 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0609.pdf 
 Identifier    ZNA-2000-55a-0609 
 Volume    55 
104Author    Akinori Shuto, ToruYasushi Takahashi, Tsutomu Ohga, Hirokazu Asano, Saito, Kohei Matsuo, Hans-Dietrich LüdemannRequires cookie*
 Title    Pressure Effects on the Thermal Z/E Isomerization of 4-(Dimethylamino)-4'-nitroazobenzene in a Liquid Polymer. A Comparison of Dynamic Solvent Effects in Polymerie and Monomeric Solvents  
 Abstract    Effects of pressure on the thermal Z/E isomerization of4-(dimethylamino)-4'-nitroazobezene were stud-ied in a silicon oil at various temperatures. The results were compared with the ones previously obtained in glycerol triacetate (GTA) and 2-methylpentane-2,4-diol (MPD).Even in the polymer, pressure effects expected from the transition state theory were obtained at low pressures (P < 200 MPa).However, as in GTA and MPD, the transition state theory became invalid at higher pressures. For the polymeric liquid, the macroscopic shear viscosity obviously does not suffice for a quantitative description of the micro-scopic frictions between the reactant and the solvent molecules. 
  Reference    Z. Naturforsch. 55a, 616—622 (2000); received January 3 2000 
  Published    2000 
  Keywords    High-pressure Kinetics, Z/E Isomerization, Dynamic Solvent Effects, Liquid Polymer 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0616.pdf 
 Identifier    ZNA-2000-55a-0616 
 Volume    55 
105Author    Takao OiRequires cookie*
 Title    Ab initio Molecular Orbital Calculations of Reduced Partition Function Ratios of Polyboric Acids and Polyborate Anions  
 Abstract    Molecular orbital calculations at the HF/6-3 lG(d) level were carried out for polyboric acids and poly-borate anions up to a pentamer to estimate their "B -to-B isotopic reduced partition function ratios (RPFRs) and examine the additivity of logarithms of RPFRs. Approximate RPFR-values calculated by the use of the additivity agreed with exact RPFR-values within a margin of 1% error. This error was equivalent to a 5% error on ln(RPFR). The equilibrium constants of mono boron isotope exhange reac-tions between three-coordinate boron and four-coordinate boron ranged from 1.0203 to 1.0360 at 25 °C, indicating the importance of exact evaluation of RPFRs of polymers. 
  Reference    Z. Naturforsch. 55a, 623—628 (2000); received March 18 2000 
  Published    2000 
  Keywords    Ab initio Molecular Orbital Calculations, Polyborates, Reduced Partition Function Ratios, Boron Isotope Exchange, Isotope Fractionation 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0623.pdf 
 Identifier    ZNA-2000-55a-0623 
 Volume    55 
106Author    R. Elsebrock, M. StockhausenRequires cookie*
 Title    Dielectric Spectroscopy of Solutions of Some Alkylammonium Salts in Chloroform and 1-Octanol  
 Abstract    Dielectric loss spectra between 1 MHz and 36 GHz have been measured at 20°C for solutions of hexadecyl trimethylammonium bromide and chloride, tetrahexylammonium bromide and tetrabutylam-monium bromide in chloroform and 1-octanol (three solutes per solvent) at moderate and high concen-trations. The discussion is aimed at identifying relaxation processes involving ions. Describing the relax -ational part of the spectra (after subtraction of the conductivity contribution) by a sum of spectral com-ponents, the lowest frequency component can be attributed to the solute in all cases. Its concentration dependence is indicative of two ionic relaxation processes differing in physical nature. The solvent is partly involved in those processes; moreover a structure breaking effect is likely to occur in case of the alcoholic solvent. The results are also discussed in comparison with a molten alkylammonium salt and with solutions of this and of inorganic salts. 
  Reference    Z. Naturforsch. 55a, 629—636 (2000); received April 13 2000 
  Published    2000 
  Keywords    Dielectric Relaxation, Electrolyte Solutions, Ionic Aggregation 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0629.pdf 
 Identifier    ZNA-2000-55a-0629 
 Volume    55 
107Author    J. Jadżyn, R. Dąbrowski, K. Glumiak, G. CzechowskiRequires cookie*
 Title    Shear Viscosity of the Homologous Series of wCHBT (n = 0 -f 12) in the Isotropic and Nematic Phases  
 Abstract    The paper presents results of shear viscosity measurements performed on nematogenic 4-(trans-4'-n-alkylcyclohexyl)isothiocyanatobenzenes (C"H 2n + i-CyHx-Ph-N=C=S, /iCHBT) in the isotropic (n = 0+ 12) and nematic (« = 4+12) phases. The viscosity measured in the nematic phase is, due to the flow alignment phenomenon, close to the Migsowicz T? 2 viscosity coefficient. An odd-even effect in the n dependence of the viscosity-activation energy is observed both in the nematic and isotropic phases of nCHBT. 
  Reference    Z. Naturforsch. 55a, 637—640 (2000); received April 19 2000 
  Published    2000 
  Keywords    Shear Viscosity, rcCHBT, Isotropic Phase, Nematic Phase 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0637.pdf 
 Identifier    ZNA-2000-55a-0637 
 Volume    55 
108Author    H. BaurRequires cookie*
 Title    On the Theory of Relaxation in the Glass Transition Region  
 Abstract    To begin with, relaxation equations will be generally examined within the framework of the thermo-dynamics of irreversible processes. The relaxation in the glass transition region specifically proves to be a non-linear process which resembles an accelerated or retarded autocatalytic reaction. Therefore it is physically not very useful to split the relaxation in the glass transition region into a sum of linear re-laxation mechanisms. The linear response theory and the concept of normal modes lose their validity. 
  Reference    Z. Naturforsch. 55a, 641—652 (2000); received May 9 2000 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0641.pdf 
 Identifier    ZNA-2000-55a-0641 
 Volume    55 
109Author    A. Kawski, P. Bojarski, B. Kukliński, ProfA K, UlW. Gen, SikorskiegoRequires cookie*
 Title    The Local Temperature Dependence of Fluorescent Centres in PVA Films on the Excitation Wavenumber  
 Abstract    The temperature difference AT = T* -T (where T* is the local temperature and T the ambient tem-perature) is studied as a function of the excitation wavenumber v cxc in the longwave region of the ab-sorption band of 4-amino-4'-nitrostilbene (ANS) and 4-dimethylamino-4'-nitrostilbene (DNS) as well as rhodamine S, rhodamine 6G and Na-fluorescein in poly(vinyl alcohol) (PVA) films heated up to 403 K. Local temperatures T* are determined by a universal Kennard-Stepanov relation. A linear de-pendence of A7on v cxc has been found for all investigated luminescent compounds. For dyes, due to the big spectral overlaps between the absorption and fluorescence bands, it was possible to excite also in the anti-Stokes region. In this case for AT = 0, i.e. when T* = T, one has v cxc . = Vq_ () . In view of the slow geometrical relaxation of excitation energy excess in PVA polymers, the relaxation time r R for thermal equilibration between the luminescent molecule and the vicinal polymer exceeds distinctly the mean fluorescence lifetime T f . 
  Reference    Z. Naturforsch. 55a, 653—655 (2000); received May 11 2000 
  Published    2000 
  Keywords    Kennard-Stepanov Universal Relation, Local Temperature, PVA Fluorescent Films 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0653.pdf 
 Identifier    ZNA-2000-55a-0653 
 Volume    55 
110Author    J. Fleischhauer, P. Laur, P. Paetzold, S. GabrielRequires cookie*
 Title    Magnetic Circular Dichroism (MCD) of Four-membered Rings with four jr-Electrons  
 Abstract    On the basis of the perimeter model for 4/V-electron [rc]annulenes, algebraic expressions for the B values of perturbed four-membered rings (n = 4) with four ;r electrons (N = 1) have been derived. The results are used to interpret the MCD spectrum of l,3-di-fm-butyl-2,4-diethyI-1,3,2,4-diazadiboreti-dine. 
  Reference    Z. Naturforsch. 55a, 656—664 (2000); received May 6 2000 
  Published    2000 
  Keywords    4/V-electron [n]annulenes, Perimeter Model, Magnetic Circular Dichroism 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0656.pdf 
 Identifier    ZNA-2000-55a-0656 
 Volume    55 
111Author    Hiroyuki IshidaRequires cookie*
 Title    Conformations of Pyrrolidinium Ion Studied by Molecular Orbital Calculations  
 Abstract    Ab initio HF/6-3 lG(d. p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between the conformations is ca. 2 kJ mor 1 . 
  Reference    Z. Naturforsch. 55a, 665—666 (2000); received April 14 2000 
  Published    2000 
  Keywords    Pyrrolidinium Ion, Conformation: HF, DFT 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0665_n.pdf 
 Identifier    ZNA-2000-55a-0665_n 
 Volume    55 
112Author    S. A. Markarian, M. StockhausenRequires cookie*
 Title    Dielectric Relaxation of Diethylsulfoxide  
 Abstract    The dielectric loss spectrum of the title substance has been measured in its pure liquid state between 10 MHz and 72 GHz at 20°C. In comparison to the Debye function, it is slightly broadened towards the high frequency side. The maximum cor-responds to a relaxation time of 51 ps. In view of the molecu-lar size and viscosity, this is relatively long and thus indicative of associative intermolecular effects as in the case of the homol-ogous compound dimethylsulfoxide. 
  Reference    Z. Naturforsch. 55a, 667—668 (2000); received April 25 2000 
  Published    2000 
  Keywords    Association, Dielectric Relaxation, Liquids 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0667_n.pdf 
 Identifier    ZNA-2000-55a-0667_n 
 Volume    55 
113Author    E. Ahmed, S. Z. HassanRequires cookie*
 Title    On Diffusion in Some Biological and Economic Systems  
 Abstract    It is argued that diffusion in biological and economical systems is better modelled by Cattaneo's equation where memory effects are included. Reaction diffusion equations using Cattaneo's system are derived for prisoner's dilemma (PD) and hawk-dove (HD) games. Nonlinear wave solutions are derived for them. As expected the asymptotic solution for the PD case is insufficient. Hence a cellular automata motivated by Cattaneo's system is used to show the existence of cooperation in the case of local game. 
  Reference    Z. Naturforsch. 55a, 669—672 (2000); received April 17 2000 
  Published    2000 
  Keywords    Cattaneo System, Cellular Automata, Non-linear Waves 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0669.pdf 
 Identifier    ZNA-2000-55a-0669 
 Volume    55 
114Author    Masahiko Matsumiya, Ryuzo TakagiRequires cookie*
 Title    Electrochemical Impedance Spectroscopic Study on Eu 2+ and Sr 2+ Using Liquid Metal Cathodes in Molten Chlorides  
 Abstract    For the pyrochemical reprocessing of spent metallic nuclear fuels in molten salt baths it is important to investigate the behavior of the electrochemically negative elements Eu and Sr, which are significant fission products. Voltammetric and chronopotentiometric studies have shown that the reduction of Eu 2+ and Sr 2+ on liquid Pb cathodes in molten chloride baths at 1073 K follows the alloy formation reaction: Eu 2+ + 2e~ + 3Pb — • EuPb 3 and Sr 2+ + 2e~ + 3Pb — • SrPb 3 . In the present work these alloy formation reactions were studied by electrochemical impedance spectroscopy. Analysis of the spectra showed that the electronic exchange of Eu 2+ /Eu and Sr 2+ /Sr is quasi-re-versible. Moreover, the experimental results allowed the determination of the kinetic parameters of EU 2+ /EU and Sr 2+ /Sr, the diffusion coefficients of these species in molten chloride baths, and also the diffusion layer thickness. 
  Reference    Z. Naturforsch. 55a, 673—681 (2000); received April 25 2000 
  Published    2000 
  Keywords    Alloy Formation Reaction, Europium, Impedance, Liquid Metal Cathodes, Molten Salts, Strontium 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0673.pdf 
 Identifier    ZNA-2000-55a-0673 
 Volume    55 
115Author    İsmail Sert, M. Maral Sünnetçioglu, Rıza Sungur, Gökçe BingölRequires cookie*
 Title    Dynamic Nuclear Polarization Studies of TANOL/water-glycerol Solutions  
 Abstract    Dynamic Nuclear Polarization (DNP) studies of TANOL/water-glycerol solutions were per-formed at 1.53 mT. The samples have either various water-glycerol ratios at constant concen-tration or various concentrations at a constant water-glycerol ratio. The low field EPR spectra were recorded, the DNP parameters(enhancement factors, coupling constant, leakage factor) were determined, electronic relaxation times were measured. Depending on the values obtained, the interactions between nuclei and electrons are discussed. 
  Reference    Z. Naturforsch. 55a, 682—686 (2000); received April 19 2000 
  Published    2000 
  Keywords    DNP, EPR, Relaxation, Nitroxides 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0682.pdf 
 Identifier    ZNA-2000-55a-0682 
 Volume    55 
116Author    Gerhard Raabe, Yuekui Wang, Jörg FleischhauerRequires cookie*
 Title    Calculation of the Proton Affinities of Primary, Secondary, and Tertiary Amines Using Semiempirical and ab initio Methods  
  Reference    Z. Naturforsch. 55a, 687—694 (2000); received June 10 2000 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0687.pdf 
 Identifier    ZNA-2000-55a-0687 
 Volume    55 
117Author    D. H. Sutter, H. DreizlerRequires cookie*
 Title    Observation of Carbonyl Fluoride, Ketene, Acetic Acid and Fluorocarbene Produced by an Electric Discharge within a Nozzle by Molecular Beam Fourier Transform Microwave Spectroscopy. A Reaction via a Cycloaddition for Carbonyl Fluoride and Keten?  
 Abstract    A molecular beam Fourier transform microwave spectrometer, designed for the study of chemical reactions within electrical discharges, is described in detail. Applications include the production of carbonyl fluoride, ketene, acetic acid, and difluorocarbene. For the production of carbonyl fluoride and ketene with 1,1-difluoroethylene and carbon dioxide as precursor molecules a reaction path via a 2+2 cycloaddition is proposed. 
  Reference    Z. Naturforsch. 55a, 695—705 (2000); received June 10 2000 
  Published    2000 
  Keywords    Reactions and Syntheses in Electric Discharges, Molecular Beam, Product Identifica-tion by Fourier Transform Microwave Spectroscopy 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0695.pdf 
 Identifier    ZNA-2000-55a-0695 
 Volume    55 
118Author    B. Szafrańska, H. Małuszyńska, Z. PająkRequires cookie*
 Title    Molecular Motion and Crystal Structure of Solid Tetrapentylammonium Iodide  
 Abstract    The proton NMR spectra and spin-lattice relaxation times of tetrapentylammonium iodide have been measured between 100 K and the melting point. The room temperature crystal structure has been determined by X-ray diffraction as orthorhombic, space group Ccca, Z = 4 with a = 10.811(2), b = 22.771(5) and c = 9.500(2) A with fully ordered tetrapentylammonium cations. The existence of a solid-solid phase transition at 400 K has been confirmed by DTA. The onset of C 3 methyl group reorientations characterized by Arrhenius activation parameters has been evidenced. The intracation conformational motions in the pentyl chains start to manifest themselves already at lower temperatures. The appearence of an ionic plastic phase with coexisting liquid-like and solid-like cations has been discovered. 
  Reference    Z. Naturforsch. 55a, 706—614 (2000); received May 2 2000 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0706.pdf 
 Identifier    ZNA-2000-55a-0706 
 Volume    55 
119Author    B.Thimme Gowda, Helmut Paulus, Hartmut FuessRequires cookie*
 Title    Effect of Substituent on Crystal Structures of N-(Substituted- phenyl)-2,2,2-Trichloroacetamides, 2/3/4-XC 6 H 4 .NHCO.CCl 3 (X = CI, N0 2 or CH 3 )  
 Abstract    The crystal structures of N-(substitutedphenyl)-2,2,2-trichloroacetamides of the type 2/3/4-XC 6 H 4 .NHC0.CC1 3 (X = CI, N0 2 or CH 3), namely, N-( 
  Reference    Z. Naturforsch. 55a, 711—720 (2000); received June 24 2000 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0711.pdf 
 Identifier    ZNA-2000-55a-0711 
 Volume    55 
120Author    B.Thimme Gowda, B.H Arun Kumar, Hartmut FuessRequires cookie*
 Title    C1 NQR Spectra of N-(substitutedphenyl)-2,2-dichloroacetamides and Correlation of 35 C1 NQR 7CIM of Substituted N-Phenyl- Chloroacetamides X^H^NHCOR (X = Cl or CH 3 , j = 1 or 2, R = CH 2 C1, CHC1 2 or CC1 3 )  
 Abstract    To study the effect of electron donating or repelling group substitution in the phenyl ring on the 7(35 C1 NQR of Cl(u;)) of the dichloroacetyl group, several N-(methylsubstituted-phenyl)-2,2-dichloroacetamides have been synthesised, characterised and their 35 C1 NQR frequencies mea-sured at 77 K. All the substituted amides, except N-(2,5-dimethylphenyl)-2,2-dichloro-acetamide, show two u;-C-Cl frequencies in the range of 37.009 -38.014 MHz. N-(2,5-dimethylphenyl)-2,2-dichloroacetamide shows one u-C-C 1 NQR frequency at 37.50 MHz for the two chlorine atoms present. The two atoms may be crystallographically equivalent. The frequencies of all the methyl-substituted dichloroacetamides have been compared and correlated alongwith the corresponding chloro substituted-phenyl dichloroacetamides. The 7(35 C1 NQR) of Cl(u;) of all the N-(substituted-phenyl)-2,2-dichloroacetamides have been correlated with the NQR substituent parameters (Ki), assuming additivity of the substituent effects. The frequencies are also correlated with Hammett a. The effect of ring substitution on the average 35 C1 NQR Cl(u>) frequencies of the dichloroacetyl group is not substantial, but it affects the crystal structures of the substituted compounds. Using the Ki values for various groups and u-C-Cl NQR frequencies of N-(phenyl)-2,2-dichloroacetamide (37.195 and 37.596 MHz), 7(35 C1 NQR) of all the N-(methyl and chlorosubstitutedphenyl)-2,2-dichloroacetamides have been estimated. Similar calculations are extended to all the N-(methyl and chlorosubstitutedphenyl)-2-chloroacetamides and -2,2,2-trichloroacetamides. There is a rea-sonably good agreement between the computed and the experimental values for all the three groups of compounds. Further, 7(35 C1 NQR of Cl(uO) of all the substituted N-phenyl-chloroacetamides represented by the general formula X y C 6 H5_ y NHCOR (where X = Cl, or CH 3 , y = 1 or 2 and R = CH 2 C1, CHC1 2 or CC1 3) are compared. The 7(3 ' Cl NQR of Cl(w)) of the substituted N-(phenyl)-2,2-dichloroacetamides lie between the frequencies of the corresponding substituted N-(phenyl)-2-chloroacetamides and substituted N-(phenyl)-2,2,2-trichloroacetamides. 
  Reference    Z. Naturforsch. 55a, 721—728 (2000); received June 10 2000 
  Published    2000 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0721.pdf 
 Identifier    ZNA-2000-55a-0721 
 Volume    55 
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