Abstract
Conformational energies have been estimated for the segments of the bisphenol polycarbonate chain, using the Lennard–Jones and Hill's empirical force field type of functions. It is found that the conformation of the carbonate group, defined by the torsion angle ζ, is restricted to the range of 45° to 65°. The rotations χ and χ′ of the methyl groups also show similar limited flexibility. However, accessible conformations of the diphenyl propane (DPP) segment, defined by torsion angles [Formula: see text] and ψ, span a wide area of the [Formula: see text] surface, with the restriction that the rotations [Formula: see text] and ψ be synchronized such that [Formula: see text] or 270°. These features explain the slow thermal crystallization behaviour of the polycarbonate chains. The variability of the conformations of the repeat unit is illustrated with a series of figures.
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