Objective
The following steps are suggested in order to elucidate the reactive sites of MAO and key intermediates formed at metallocene and other catalysts activation with MAO:
(1) Novel data on the structures and reactive sites of MAO and other aluminoxanes will be obtained using 1H, 27Al and 17O NMR spectroscopy, EPR spin-probe technique and DFT quantum chemical calculations. These data will be used for elucidation of the factors determining the uniqueness of MAO as activator;
(2) The structures of "cation-like" species formed in the catalytic systems ansa-zirconocenes + MAO will be determined based on detailed 13C and 1H NMR spectroscopic studies. These data will be compared with those obtained for similar systems with boron-based activators. The concentration of the particular "cation-like" intermediates will be correlated with the structure of zirconocenes and the concentration and strength of various Lewis acidic sites of MAO, the Al/Zr ratio and the polymerisation activity;
(3) Possible structures of ion pairs formed in the catalytic system zirconocene + MAO will be analysed using a DFT quantum chemical approach;
(4) The effect of the metallocene and activator structure on the reactivity of "cation-like" species will be studied. The kinetic polymerisation data, including those obtained by radiochemical tagging method will be used for comparative analysis of the reactivity of "cation-like" species;
(5) By means of NMR and EPR spectroscopy, the structures of Ti(IV) and Ti(III) species formed in the catalytic systems (C5Me5)TiR3+MAO will be determined. The possible correlation of spectroscopic data with the activity of these systems in styrene polymerisation will be considered;
(6) The intermediates formed via interaction of tridentate arylimine Fe(II) and Co(II) complexes with MAO and other activators will be characterized using 1H, 2H NMR spectroscopy.
The possible role of these species in the polymerisation of ethylene will be elucidated. Neutral alkyl nickel(II) complexes with salicylaldimine ligands highly reactive in ethene polymerisation without any cocatalysts will be studied by 1H, 13C and 31P NMR spectroscopy as models of non-cationic active sites of polymerization. The joint research team includes experts in synthesis of various metallocenes and in the NMR spectroscopic characterization of "cation-like" intermediates in metallocene/MAO and metallocene/boron activator catalytic systems, and experts in quantum chemical study of metallorganic catalysts. The methods of NMR and EPR spin-probe spectroscopic characterization of MAO have been developed. Preliminary studies have shown that possible reactive intermediates or their closest precursors can be detected in zirconocenes/MAO, Cp-TiR3/MAO and Brookhart-Gibson's catalyst/MAO systems in conditions close to real polymerisation. To join experience of various research groups involved into the Project the broad exchange by specialists is planned. Thus there is good reason to think that the Project will be successful.
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Coordinator
78457 Konstanz
Germany
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