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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3331-3337 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: To examine the conformation of polyanilines with different degrees of oxidation two three-ring oligomers, N-N'-diphenyl-1,4-phenylenediamine (the "amine trimer'') and N-N'-diphenyl-1,4-benzoquinodiimine (the "imine trimer'') have been studied. The amine and imine trimers are model molecules for leucoemeraldine and pernigraniline, respectively. MNDO calculations for the cis and trans forms of the imine trimer predict the ground states to have almost identical energies. Both forms have the quinoid ring in the plane of the backbone and the torsion angle between the quinoid and benzenoid rings close to 90°. The density of valence states (DOVS) and optical absorption were calculated for different conformations of the amine and imine molecules using the CNDO/S3 model. Comparison of the calculated DOVS with photoemission data for the amine molecules indicates a conformation about the same as that predicted by MNDO for the ground state. The optically excited state for the amine, according to the comparison between calculated and measured optical absorption, could have the same geometry or possibly exhibit a larger torsion angle. In the case of the imine molecule, however, the existence of a low energy absorption at 2.8 eV requires the optically excited state to have a different geometry from that predicted by MNDO for the ground state. Analysis of the optical absorption using the CNDO/S3 model suggests that the quinoid ring is twisted out of the plane of the nitrogen backbone by ∼55° while the benzenoid ring is twisted by about the same angle in the opposite direction. The DOVS resulting from this conformation describes the photoemission data reasonably well, although these data are not well described by DOVS obtained using the "ground state'' conformation predicted by the MNDO model.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 2827-2830 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 58 (1995), S. 1279-1290 
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Industrial equipment for drying polymeric coatings normally consists of a series of zones, each with a controlled temperature and airflow. Drying of a polymer-solvent solution is strongly affected by the variation of diffusivity, solvent vapor pressure, and solvent activity with temperature and composition. The equations of mass transfer by diffusion and of heat transfer by conduction and radiation describe changes in composition and temperature within the shrinking coating. This system of equations is solved by Galerkin's method with finite element basis functions. The boundary conditions on dryer airflow and temperature change at the entrance to each zone. In a few test cases, the predictions show how evaporative cooling can slow drying in early zones where the coating temperature drops below the dryer temperature, whereas in later zones the coating temperature rapidly approaches the dryer temperature. Infrared heating can be used to reduce the extent of evaporative cooling. In the test cases and experiments, “blistering” occurs in later zones where high oven temperature causes the solvent partial pressure to rise; dryer parameters can be chosen to maintain solvent partial pressure just below ambient pressure in order to avoid “blistering” with least sacrifice of process speed. © 1995 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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