5 years ago

Reactions of bimetallic Zr,Al- hydride complexes with methylaluminoxane: NMR and DFT study

Reactions of bimetallic Zr,Al- hydride complexes with methylaluminoxane: NMR and DFT study
In the reaction of [(C5H5)2ZrH2]2 with ClAlR2 (R = Et, iBu) we identified the new complexes Cl(R2)Al(μ-H)(C5H5)2Zr(μ-H)(μ-Cl)(C5H5)2Zr(μ-H)Al(R2)Cl, characterized by the upfield 1Н NMR signals for the bridging Zr-H-Zr hydride in the −7 to −6 ppm range. The complexes were found to react with methylaluminoxane (MAO) to give both toluene-soluble derivatives and poorly soluble heavy adducts. DFT study has been carried out for the modeling the possible variants of MAO binding with the complexes. Various MAO models, namely, one-, two- and three-dimensional structures were considered as scaffolds for coordination with the complexes, however, plane hexagon with a (MeAlO)3 unit as the chain analog were found to be the preferable structure for binding.

Publisher URL: www.sciencedirect.com/science

DOI: S0022328X17305235

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