Polypropylene is formed using a catalyst typically consisting of TiCI, supported on a MgCI, substrate. A Combination of molecular-modelling methods has been used to investigate the catalyst at the atomic level. Molecular graphics and static lattice calculations show that MgCI, exhibits stable surfaces in which surface Mg ions are four, five and six coordinated. Density functional theory calculations show that TiCl, binds to MgCI2 via a 'triply bound' model. This results in one of the CI-Ti-CI bond angles opening up to 1 3 F , an event that clearly facilitates cis insertion of the monomer unit at this position. These calculations also demonstrate the stability of this TiCI,/MgCI2 cluster with a propene monomer unit.
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