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  • Articles  (526)
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  • Articles: DFG German National Licenses  (526)
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  • Articles  (526)
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  • Articles: DFG German National Licenses  (526)
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  • 1
    Electronic Resource
    Electronic Resource
    Anisotropic ionic conductivity of lithium-doped sulfonated PBI (1997)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 35 (1997), S. 2925-2933 
    Details
    ISSN: 0887-6266
    Keywords: ionic conductivity ; DC conductivity ; rigid-rod polymer ; depletion measurement ; X-ray scattering ; anisotropic ; polymer electrolyte ; polyelectrolyte ; conducting polymers ; Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The conductivity study results of lithium-doped sulfonated PBI, a conjugated rigid rod polymer, poly[(1,7-dihydrobenzo[1,2-d:4,5-d′]dimidazole-2,6-diyl)-2-(2-sulfo)-p-phenylene], derivatized with pendants of propane sulfonate Li+ ionomer are reported. The room-temperature DC four-probe conductivity parallel to the surface of cast films was as large as 8.3 × 10-3 S/cm. Similar measurements with an eight-probe configuration showed no difference between bulk and surface conductivity. The ionic nature of the conductivity was indicated by constant voltage depletion experiments and by secondary ion mass spectroscopy measurements of the residues near the electrodes. The DC two-probe conductivity measured transverse to the sample surface was three to four orders of magnitude smaller than longitudinal conductivity, while the AC two-probe conductivity was even less. Electron microscopy indicated that the films had a layered structure parallel to the surfaces. This structural anisotropy was confirmed by refractive index values obtained from wave-guide experiments and by wide angle X-ray scattering. © 1997 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 35: 2925-2933, 1997
    Additional Material: 11 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    Relationship between morphology and glass transition temperature in solvent-crystallized poly(aryl ether ketones) (1998)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 36 (1998), S. 65-73 
    Details
    ISSN: 0887-6266
    Keywords: poly(ether ether ketone) (PEEK) ; poly(ether ketone ketone) (PEKK) ; solvent-induced crystallization ; Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The relationship between semicrystalline morphology and glass transition temperature has been investigated for solvent-crystallized poly(ether ether ketone) (PEEK) and poly(ether ketone ketone) (PEKK). Solvent-crystallized specimens of both PEEK and PEKK displayed a sizeable positive offset in Tg compared to quenched amorphous specimens as well as thermally crystallized specimens of comparable bulk crystallinity; the offset in Tg for the crystallized samples reflected the degree of constraint imposed on the amorphous segments by the crystallites. Small-angle X-ray scattering studies revealed markedly smaller crystal long periods (d) for the solvent-crystallized specimens compared to samples prepared by direct cold crystallization. The strong inverse correlation observed between Tg and interlamellar amorphous thickness (lA) based on a simple two-phase model was in excellent agreement with data reported previously for PEEK, and indicated the existence of a unique relationship between glass transition temperature and morphology in these poly(aryl ether ketones) over a wider range of sample preparation history and lamellar structure than was previously reported. © 1998 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 36: 65-73, 1998
    Additional Material: 3 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    Aromatic polyamides. II. Thermal degradation of some aromatic polyamides and their model diamides (1981)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Chemistry Edition 19 (1981), S. 2817-2834 
    Details
    ISSN: 0360-6376
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Thermal degradation behavior of poly(1,3-phenylene isophthalamide) and poly(chloro-2,4-phenylene isophthalamide) was investigated with the aid of some appropriate model compounds. The pyrolysis products of these materials were identified by gas chromatography (GC), gas chromatography/Fourier transform infrared spectroscopy (GC/FT-IR), and gas chromatography/mass spectrometry (GC/MS). The residual chars were characterized by IR spectroscopy. Thermogravimetric analysis (TGA) was applied to study the effect of end-group concentration on the degradation characteristics of the two polyamides. Kinetic parameters that describe the thermal degradation of the polyamides were also evaluated by TGA. The results of this investigation suggest that the thermal decomposition of these aromatic polyamides involves homolytic as well as hydrolytic cleavages of the amide units.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1981.170191115
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  • 4
    Electronic Resource
    Electronic Resource
    Spectroscopic studies of solutions, suspensions, and precipitates of poly(1,6-di-p-toluene sulfonyloxy-2,4-hexadiyne) (1981)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 19 (1981), S. 321-334 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Optical-absorption, fluorescence, and Raman spectra for solutions, suspensions, and precipitates of poly(1,6-di-p-toluene sulfonoxy-2,4-hexadiyne) in and from nitrobenzene, acetone, and chloroform are presented. These are interpreted in terms of the occurrence of two forms of the polymer chain; a quasicrystalline form with properties close to those of single crystal polymer and a chain-extended form occurring in solution and colloidal particles, with an absorption energy of about 2.5 eV (20,000 cm-1). No evidence is found for the presence of very short polymer chains in partially polymerized monomer at low conversion. The relationship of these results to those for deformed single crystals is briefly discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1981.180190212
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  • 5
    Electronic Resource
    Electronic Resource
    Catecholamine interaction with anionic sites - A model study (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1225-1231 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Interactions of catecholamines with acidic sites in the biophase are likely to be involved in the control of the receptors activity as well as in storage and transport mechanisms. In view of the importance of the phenomena a model study of ethanolamine-phosphate complexes was made. The electrostatic interaction energy surface was calculated in the charge density multipole expansion approximation with terms up to quadrupole. The consecutive minimal energy conformation shows the importance for the interaction with the biophase of the catechol ring steric and electronic relation to the side chain.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200607
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  • 6
    Electronic Resource
    Electronic Resource
    Implications of aminoacyladenylate conformations in the prebiotic polypeptide synthesis (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 139-148 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Aminoacyladenylates play a central part in both protein enzymatic and polypeptide prebiotic synthesis. Previous general studies on aminoacyladenylate conformations were extended to some aspects related to polypeptide prebiotic synthesis. Major conclusions drawn from these quantum mechanical PCILO calculations are: (1) In the presence of an ammonium group the glycylphosphate system forms a double seven-membered ring. This folded conformation possesses an important rigidity. This occurs in neutral or acidic solutions. It agrees with experimental observations showing that there is no polymerization in this case, in the absence of catalyst. Thus the catalytic part of montmorillonite clays, which can break the ring by compensation of the anionic and cationic charges, can be understood. (2) When the amine group remains in its neutral form (in basic solutions), numerous stereo structures are allowed for the glycylphosphate stem, among which a ring of weak stability. This is still in good agreement with the observation of polycondensation at high pH without catalyst. (3) The phosphate linking system is flexible enough to allow the extension of the polypeptide chain between the clay layers. This is in accordance with the mechanism proposed by Paecht-Horowitz in which the phosphate is locked on the edge of the montmorillonite sheet.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200712
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  • 7
    Electronic Resource
    Electronic Resource
    Investigation of tertiary structure of a series of DNA compact forms by the small-angle X-ray scattering methodPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 813-817 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This work describes the investigation of the space organization of DNA compact forms and DNA-protein complexes by the small-angle x-ray scattering method. A plane texture was disclosed in dehydrated DNP films. Compact DNA particles formed in the presence of poly(ethylene glycol) reveal ordered structures having a periodicity of 84 Å. Various morphological forms of crystals of CTA-DNA were used to obtain small-angle x-ray patterns of the single-crystal type.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170420
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  • 8
    Electronic Resource
    Electronic Resource
    Theoretical investigation of the electrophilic attack. IX. Ab initio study of the C2H4 · HF molecular complexFor Part VIII, see Ref. 1. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 631-637 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several configurations of the C2H4 · HF molecular complex were studied using the 4-31G basis set. The most stable configuration was found to be the π hydrogen bonded complex. For this structure the interaction energy was computed employing a double-zeta basis plus polarization functions. The changes in electronic properties of the components C2H4 and HF due to complex formation were discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220312
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  • 9
    Electronic Resource
    Electronic Resource
    Conformational and MO studies of hydroxy-2-aminotetralins (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1121-1133 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Attempting to explain the differences in the pharmacological profiles of the isomeric monohydroxy-and dihydroxy-2-aminotetralins (DHAT) which are potent dopaminergic agonists we have calculated the conformational energies of 2-aminotetralin and its N,N-dipropyl derivative using the QCFF/Pi and PCILO methods. Molecular electrostatic potential (MEP) maps based on ab initio (STO-3G) wave functions were computed for both dihydroxytetralins. Root-mean-square (rms) deviations from steric congruence between the enantiomeric 5,6- and 6,7-DHAT based either on atomic centers or on the minima in MEP near the putative points of attachment to the receptor are small, but may nevertheless be sufficient to cause differences in activity on subtypes of the dopamine receptor. N,N-dipropyl substitution influences the conformational energies of the skeleton and the preferences in the orientation of the propyl groups in the isomeric DHAT may be important for the interaction with the receptor. The HOMO energies of the isomeric HAT and DHAT do not correlate with their potencies.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230404
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  • 10
    Electronic Resource
    Electronic Resource
    Density matrices for correlated Gaussians: Helium and dipositronium (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 213-224 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulas are derived for the density matrices belonging to an n-particle wave function built on the basis of single-center explicitly correlated Gaussian basis functions. An explicit formula for the first-order density matrix, P(r1, r′1), is obtained for computing the probability distribution P(r1, r1). Other formulas are derived for matrix elements of the first-order density operator P on a basis of single-particle Gaussian orbitals so that natural orbitals (NOs) can be expressed in such a basis. The method is illustrated for the case of the ground state of the helium atom using the 16-term (geminal) wave function by Singer and Longstaff (E = -2.90233 au) and a set of even-tempered Gaussian orbitals. The resulting natural orbitals compare favorably with natural orbitals from Cl expansions. The method is also applied to our 20 term (trimal) wave function for the ground state of dipositronium (E = -0.51560 au). Analysis is made in this case for pair correlation functions of both the electron-electron and the positron-electron pairs; results include the radial distributions of these pairs and their relative angular momentum. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
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