화학공학소재연구정보센터
Macromolecules, Vol.30, No.12, 3579-3583, 1997
Local Conformations in the Glassy Polycarbonate of 2,2-bis(4-Hydroxyphenyl)Propane (Bisphenol-A)
NMR experiments were carried out on glassy samples containing C-13-labeled bisphenol-A polycarbonate with isolated C*(carbonate)-O-C*(phenylene) arrangements in the chains. The dihedral angle distributions in the C-O-C moieties were determined by fitting simulated spectra to the experimental data. It was found that the O-C-phenylene torsion angle is widely distributed with population maxima where the C-O-C plane forms an angle of ca. 55 degrees with the phenylene ring. The carbonate units assume trans conformations at 135 K (torsion angle around C*(carbonate)-O < 10% cis). Three different molecular packings obtained by computer simulation with different construction methods and two different force fields yielded considerably higher cis contents; this discrepancy is currently still unresolved. From comparison of the data to those for single-chain models (rotational-isomeric-state models) it is concluded that considerable conformational change could be possible far below T-g.