A classical force field has been developed to represent the conformational characteristics of the polycarbonate of 4,4′-isopropylidenediphenol (Bisphenol A polycarbonate (PC)) based upon recent experimental and quantum mechanical data reported for diphenyl carbonate and diphenylpropane. This force field is an improvement upon previously published molecular mechanics force fields because it allows for rotation about all the single bonds in the PC repeat unit. A rotational isomeric state model of PC has been obtained using the force field results; the computed unperturbed chain dimensions of [r2]0/M = 1.03 (Å2 mol g−1) agree well with reported experimental values.
All Science Journal Classification (ASJC) codes
- Organic Chemistry
- Polymers and Plastics
- Inorganic Chemistry
- Materials Chemistry