Abstract
Propagation in cationic polymerization is modelled by ethene homopolymerization. Cationization and three propagation steps are investigated by the MINDO/3 method employing complete and partial optimization of geometry. A potential energy surface is calculated describing the first propagation step, the nucleophilic attack of ethene on an ethyl cation. The results indicate a reactant-like activated complex and three energetic minima representing structures of the products for both the first and the second propagation step. The thermodynamic foundation of polyreactions is well reflected both with and without consideration of statistic-thermodynamic calculations.
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