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    Please use this identifier to cite or link to this item: https://ir.fy.edu.tw:8080/ir/handle/987654321/7130


    Title: Studies on fluorinated polyurethanes by X-ray diffraction and density functional theory calculations with periodic boundary conditions
    Authors: Wang,Li-Fen
    Contributors: 輔英科技大學 應用化學及材料科學系
    Keywords: Fluorinated polyurethane;Density functional calculations;Periodic boundary conditions
    Date: 2007-11-30
    Issue Date: 2010-10-15 16:35:42 (UTC+8)
    Abstract: Thin-film wide-angle X-ray diffraction, small-angle X-ray scattering, and density functional theory calculations using B3LYP hybrid functional with the two-dimensional periodic boundary conditions (2D-PBC) have been applied to study the crystal structures of parent and fluorinated polyurethanes. The crystal structures from 2D-PBC-B3LYP calculation and experiments showed the hard-segment chains within crystallites adopted an extended-chain conformation for polyurethanes. Energetically, the parent polyurethane preferred an alternating hydrogen-bonded sheet structure while the fluorinated one adopted a progressive hydrogen-bonded sheet structure.
    Relation: Polymer,Volume 48, Issue 25, Pages 7414-7418
    Appears in Collections:[應用化學及材料科學系] 期刊論文

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