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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 787-791 
    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: The solution of the time dependent Schrödinger equation, including renormalization of the wave function, is used to obtain quantum mechanical expressions for the optical rotation and the circular dichroism. The use and form of the radiative damping term is examined with respect to its effects in the circular dichroism formula.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 85-98 
    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: The edge inversion process in phosphoric acid, PO(OH)3 has been studied by large scale ab initio molecular orbital theory. Edge inversion of the tetrahedral ground state via a square-planar transition state requires 69.5 kcal/mol (MP-2). Addition of two NH3 solvent molecules to the vacant NLUMO stabilizes the transition state by 45 kcal/mol (MP-2). The value for ΔH(300K) for the reaction 2NH3 + PO(OH)3 → PO(OH)3 · (NH3)2 is 24.1 kcal/mol (MP-2). The complex with two NH3 molecules is an intermediate. Addition of one NH3 to PO(OH)3 leads to an energy lowering of the planar form of 31 kcal/mol. This structure is now a transition state. The value for ΔH(300K) for the reaction NH3 + PO(OH)3 → PO(OH)3 · NH3 is 38.6 kcal/mol (MP-2). The complex of PF3O with two NH3 molecules was studied and is an intermediate. The value for ΔH(300K) for the reaction 2NH3 + POF3 → POF3 · (NH3)2 is only 3.3 kcal/mol (MP-2). Electron-donor solvents clearly will stabilize the edge inversion transition state for tetracoordinate main group compounds.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 269-279 
    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: The molecular and electronic structures of ADPO 1, a model thiapentalene 2, and [Xe2F3]+ have been calculated in the local-density functional (LDF) formalism with polarized double numerical basis sets. The molecules were calculated to have planar C2ν structures in agreement with experiment and in contrast to Hartree-Fock molecular-orbital calculations. The vibrational spectra of all species were calculated to show that the optimized structures are indeed minima. The calculated spectrum of [Xe2F3]+ is compared with the experimental one and excellent agreement is found. These results demonstrate that the LDF method can be applied to the prediction of molecular structures containing hypervalent bonds.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 36 (1998), S. 573-581 
    ISSN: 0887-6266
    Keywords: polyether polyol ; polyurethane foam ; block-segmented copolymers ; microphase separation ; optical microscopy ; transmission electron microscopy ; small-angle X-ray scattering ; Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A series of flexible polyurethane slabstock foam samples were prepared with varying water content and studied using transmission electron microscopy (TEM), video-enhanced optical microscopy (VEM), and small-angle X-ray scattering (SAXS). A new TEM sample preparation technique was developed in which the foam is impregnated with water, frozen, and microtomed, and the polyether soft segment is selectively degraded in the electron beam. Structures of two size scales were detected. A texture with grains (“urea aggregates”) 50-200 nm in size was imaged using both VEM and low-magnification TEM for foams with formulations containing more than 2 pphp water. For the first time, images of urea hard segment microdomains in polyurethane foam (approximately 5 nm in size) were obtained using high-magnification TEM. A microdomain spacing of approximately 6-8 nm was estimated from the SAXS scattering profiles. Glycerol was added to one of the formulations in order to modify the urea microphase separation and to give insight into morphology development in molded polyurethane foam systems. No structure was observed in low-magnification TEM images of the glycerol-modified foam, although smaller structures (hard segments) were detected at high magnification and by SAXS. © 1998 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 36: 573-581, 1998
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 35 (1997), S. 2629-2643 
    ISSN: 0887-6266
    Keywords: microphase-separated diblock copolymer ; conformational asymmetry ; epsilon parameter ; TEM ; SAXS ; Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The equilibrium morphological behavior of a series of conformationally asymmetric linear diblock copolymers is characterized via small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM). The linear diblock molecules of polyisoprene and poly(t-butylmethacrylate) (PtBMA) are prepared anionically over a range of PtBMA volume fractions 0.17 to 0.85. Solution light-scattering experiments are performed on PtBMA homopolymer at theta conditions, and the results were compared with PI data in the literature in order to characterize the degree of conformational asymmetry between the respective blocks. This conformational asymmetry is quantified by an ε of 0.75. The experimental results are compared with morphological behavior calculated utilizing self-consistent mean field theory for a diblock system with ε = 0.75. At middle to high PtBMA volume fractions, φPtBMA 〉 0.30, the experimental morphological behavior agrees well with the calculated behavior; the microphase boundaries are slightly shifted to higher volume fractions of the PtBMA block due to its larger Kuhn length. At φPtBMA 〈 0.30, however, discrepancies are found in the volume fraction dependence of experimentally determined morphological behavior and that calculated theoretically. Interestingly, extremely well-ordered cylindrical microstructures were observed for PI cylinder domains embedded in PtBMA matrices; these samples were prepared by solvent casting with no treatment, such as shearing, to enhance long-range order. These well-ordered cylinder structures contrast with PtBMA cylinders in a PI matrix on the opposite side of the phase diagram that have very poor long-range order. © 1997 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 35: 2629-2643, 1997
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Chemistry Edition 23 (1985), S. 1057-1061 
    ISSN: 0360-6376
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The reaction of poly(vinylidene fluoride) with several different bases in dimethylformamide solution yields dehydrofluorinated products with conjugated polyene structures. The extent of elimination can be controlled by varying the amount of added base. The structural properties of dehydrofluorinated materials depend on the base used. Polymer films cast from DMF solution exhibit electronic conductivity upon iodine doping; the conductivity is also a function of the base used.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 18 (1980), S. 2303-2305 
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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