AI Article Synopsis
- The study investigated 1-Hexene transformations using various catalytic systems with Zr-based compounds and MMAO-12 as an activator in chlorinated solvents.
- Optimal conditions were found with [CpZrH]-MMAO-12 and related systems in CHCl, achieving high activity and selectivity for vinylidene dimer formation.
- NMR spectroscopy revealed Zr,Zr-hydride clusters as crucial intermediates, and their structures were further analyzed using quantum chemical methods (DFT).
Article Abstract
1-Hexene transformations in the catalytic systems LMCl-XAlBu (L = Cp, M = Ti, Zr, Hf; L = Ind, rac-HC[THInd], M = Zr; X = H, Bu ) and [CpZrH]-ClAlR activated by MMAO-12, B(CF), or (PhC)[B(CF)] in chlorinated solvents (CHCl, CHCl, o-ClCH, ClCHCHCl) were studied. The systems [CpZrH]-MMAO-12, [CpZrH]-ClAlBu-MMAO-12, or CpZrCl-HAlBu-MMAO-12 (B(CF)) in CHCl showed the highest activity and selectivity towards the formation of vinylidene head-to-tail alkene dimers. The use of chloroform as a solvent provides further in situ dimer dimerization to give a tetramer yield of up to 89%. A study of the reaction of [CpZrH] or CpZrCl with organoaluminum compounds and MMAO-12 by NMR spectroscopy confirmed the formation of Zr,Zr-hydride clusters as key intermediates of the alkene dimerization. The probable structure of the Zr,Zr-hydride clusters and ways of their generation in the catalytic systems were analyzed using a quantum chemical approach (DFT).
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8125888 | PMC |
| http://dx.doi.org/10.3390/molecules26092775 | DOI Listing |
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