This title appears in the Scientific Report : 2003 

Branching reactions in polycarbonate-a density functional study
Akola, J.
Jones, G. J.
Theorie I; IFF-TH-I
Macromolecules, 36 (2003) S. 1355 - 1360
Washington, DC Soc. 2003
1355 - 1360
10.1021/ma021630j
Journal Article
Kondensierte Materie
Macromolecules 36
J
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OpenAccess
Please use the identifier: http://dx.doi.org/10.1021/ma021630j in citations.
Please use the identifier: http://hdl.handle.net/2128/1355 in citations.
Branching can have a dramatic effect on the properties of polymers, and bisphenol A polycarbonate (BPA-PC) is no exception. We describe here the results of a density functional (DF) study of branching that can occur during transesterification reactions in BPA-PC in the presence of catalysts. We find that sodium phenoxide (NaOPh) can lead to different branched products, because the Na ion can bond to different O atoms simultaneously. Tetraphenylphosphonium phenoxide, which can be used as an alternative catalyst to NaOPh in BPA-PC synthesis, does not lead to branching, because steric hindrance prevents its active sites from approaching the O atoms.