| Abstract
| - Density functional calculations with simulated annealing have been used to study the reactions of chains ofbisphenol A polycarbonate (BPA-PC) with sodium phenoxide (NaOPh), diphenyl carbonate (DPC), andtetraphenylphosphonium phenoxide (PPh4OPh). These calculations extend our work on the reactions of LiOPh,NaOPh, and phenol with the cyclic tetramer of BPA-PC. We study, in particular, chain growth catalyzed byNaOPh and PPh4OH. The energy barriers for reactions with PPh4OPh are somewhat larger than those involvingLiOPh and NaOPh, but they are significantly lower than those involving phenol (HOPh), due in part to thecollective rearrangement of phenyl groups in the reacting molecules. We discuss in the Appendix the bondsbetween alkali metal atoms (Na in the present calculations) and other atoms (here oxygen) that are analogousto the more familiar “hydrogen bonds”.
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