TP 9: Quantum chemical investigations on the reaction mechanism of the base catalyzed polymerization of different twin monomers

In this subproject we investigate how bases catalyse the twin polymerization of the monomers of TP 5, 6, 7 and 10 using ab initio quantum chemistry methods. The aim of the project is to develop a detailed molecular model of all reaction steps, to understand the reaction mechanism on the basis of the potential energy surface (PES). This model together with the PES itself will be used in TP 8 to fit coarse grained models, which are capable to model the structure formation process. Therefore the results obtained in this project are an important ingredient to model the structure formation during the twin polymerization.

A second aim of the project is to understand the mechanism of the imine base induced radical polymerization of acrylates. This is interesting in the context of the twin polymerization, since coupling these polymerization techniques may lead to new methods to synthesize hybrid materials. The previously mentioned radical formation was recently discovered by Spange and coworkers, but the molecular mechanism is not understood so far.
The aim of this project is complementary to the aims of TP 1. In TP 1 the investigations concentrate on the acid catalysis and on the thermal initiation of the twin polymerization, whereas in this project the base catalyzed twin polymerization is investigated.

>>> Overview of Subprojects of 2nd Funding Period