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Titanium Complexes with Functional Alkoxido Ligands for Selective Ethylene Dimerization – A High Throughput Experimentation Approach

Abstract : New titanium complexes of general formula [Ti(OR)2(OiPr)2], containing functionalized alkoxido ligands, were developed for the selective catalytic dimerization of ethylene to 1-butene using a combined High Throughput Screening (HTS) / Design of Experiment (DoE) approach. First, a library of 19 ligands was elaborated and a primary screening spotted the phosphorus-functionalized alkoxido ligands as most promising. A second, more focused library containing 8 alkoxidophosphane ligands was then developed. A longer linear spacer between the alkoxido and the phosphorus functions, as in [Ti(19)2(OiPr)2], was found beneficial for this catalytic reaction. After identification of the best co-catalyst (AlEt3) and co-ligand (OnBu), final optimization of the reaction conditions was performed using a design of experiments (DoE) approach. The complex [Ti(19)2(OnBu)2] was shown to selectively dimerize ethylene in 1-butene (C4(α)=93 % (99+%)) at 30 bar C2H4 and 55 °C with AlEt3 as co-catalyst, resulting in very high activity and selectivity for a molecular titanium catalyst (13000 g gTi−1 h−1, 93 % 1-butene).
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Submitted on : Thursday, June 3, 2021 - 5:18:09 PM
Last modification on : Friday, June 4, 2021 - 3:27:44 AM

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Fabien Grasset, Richard Welter, Pierre Braunstein, Hélène Olivier-Bourbigou, Lionel Magna. Titanium Complexes with Functional Alkoxido Ligands for Selective Ethylene Dimerization – A High Throughput Experimentation Approach. ChemCatChem, Wiley, 2021, 13 (9), pp.2167-2178. ⟨10.1002/cctc.202002029⟩. ⟨hal-03248781⟩

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