Abstract
Experimental and density functional theory results of the oxidative addition and CO insertion steps of methyl iodide with [Rh(CH3COCHCOCF3)(CO)(P(OCH2)3CCH3)] are presented. Large negative experimental values for the activation entropy and results from a density functional theory study indicated trans addition of the CH3I to [Rh(CH3COCHCOCF3)(CO)(P(OCH2)3CCH3)]. Although the electron withdrawing CF3 group slows down the oxidative addition step, the strong electron donation of P(OCH2)3CCH3 still accelerates the oxidation addition step by ca 20 times (at 35 °C) compared to that of the Monsanto catalyst.
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