Abstract
The influence of solvent on cationic propagation steps-modelled by ethene homopolymerization—is investigated by means of theoretical models. In order to achieve cationation and the first three propagation steps, the influence of solvent was simulated by a continuum model after calculation for the gas phase at the MINDO/3 level. Characteristic changes, caused by the transition from the gas phase to solution (solvent: CH 2Cl 2), were obtained, e.g. an increase of activation barriers and specific alterations of heats of reaction depending on the cationic chain length. The shape of a special potential energy surface for the first propagation step is qualitatively affected by the solvent leading to a change of the character of the activated complex from educt-like (gas phase) to product-like (solution).
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