Ethylene Trimerisation with Cr-PNP Catalysts: A Theoretical Benchmarking Study and Assessment of Catalyst Oxidation State
作者： David S. McGuinness , Bun Chan , George J. P. Britovsek , Brian F. Yates
DOI: 10.1071/CH14436
关键词:
摘要: A model for the homogeneous Cr-PNP (PNP = diphosphinoamine) ethylene trimerisation and tetramerisation catalyst system has been studied theoretically, with aim of identifying suitable density functional theory methods treatment this catalyst, evaluating likely oxidation spin states active species. Benchmarking studies involving high-level reveal difficulty accurately calculating thermochemistry system, suggest that local functionals, such as M06L, probably provide best option. Density modelling activation first steps oligomerisation up until 1-hexene formation appears to favour a CrI–CrIII mechanism, surface crossing from sextet quartet states.
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