Studies on fluorinated polyurethanes by X-ray diffraction and density functional theory calculations with periodic boundary conditions

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.