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• W2036703746 endingPage "11994" @default.
• W2036703746 startingPage "11984" @default.
• W2036703746 abstract "Addition of BF3·OEt2 to ethereal solutions of the Ni(II) β-diketiminates [Me2NN]Ni(R)(2,4-lutidine) (R = Et (1), Pr (2)) allows the isolation of the neutral β-H agostic monoalkyls [Me2NN]Ni(R) (R = Et (3), Pr (4)). X-ray studies of primary alkyls 3 and 4a reveal acute Ni−Cα−Cβ angles with short Ni−Cβ distances, indicating structures along the β-H elimination pathway. Positional disorder of the alkyl group in the X-ray structure of 4 corresponds to partial (22%) occupancy by the secondary alkyl [Me2NN]Ni(CHMe2) (4b). Variable-temperature NMR spectra of 3 and 4 reveal fluxional behavior that result from β-H elimination, in-plane rotation of the β-CH3 group, and a tetrahedral triplet structure for 3 that were investigated by density functional theory calculations at the Becke3LYP/6-31G* level of theory without simplifications on the β-diketiminate ancillary ligand. Calculations support low temperature NMR studies that identify the linear β-H agostic propyl isomer 4a as the ground state with the branched β-H agostic isomer 4b slightly higher in energy. NMR studies and calculations show that the β-agostic 3 reluctantly coordinates ethene and that 3 is the ground state for this ethylene oligomerization catalyst. The thermodynamic isotope effect KH/KD = 1.3(2) measured for the loss of 2,4-lutidine from 1 to form β-agostic 3 was also examined by DFT calculations." @default.
• W2036703746 created "2016-06-24" @default.
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• W2036703746 creator A5062610815 @default.
• W2036703746 date "2004-09-01" @default.
• W2036703746 modified "2023-09-26" @default.
• W2036703746 title "Structure and Dynamics of Neutral β-H Agostic Nickel Alkyls: A Combined Experimental and Theoretical Study" @default.
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• W2036703746 doi "https://doi.org/10.1021/ja0477221" @default.
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