The Missing Agostomer in the Fluxionality of Cyclohexenylmanganese Tricarbonyl

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The Webster Group reports a previously uncharacterized “closed” Cs-symmetric agostomer of cyclohexenylmanganese tricarbonyl [(C6H9)Mn(CO)3] using DFT computations. Excellent agreement (R2 = 0.9949) between the computed and experimental 1H NMR chemical shifts is observed. Reasonable agreement between the computed free energies of activation (6.1, 12.9, and 13.8 kcal mol−1) and experimental free energies of activation (8.3 ± 0.3, 13.1 ± 0.1, and 15.4 ± 0.3 kcal mol−1) is obtained.

G. Liang, C. E. Webster. "The Missing Agostomer in the Fluxionality of Cyclohexenylmanganese Tricarbonyl" J. Organomet. Chem., 2018, 864, 128-135.


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