Abstract
Density functional theory (DFT) free energy data and the reaction mechanism of the rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-hydroxybenzoate plus iodomethane reaction are presented. The rhodium(I) reactant is a simplified model of the rhodium(I) of the rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-decanyloxybenzoate plus iodomethane reaction (full model), presented in the related research article “Rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-decanyloxybenzoate: A DFT study of Oxidative Addition and Methyl Migration” [1]. The goal is to illustrate that DFT calculations of a simplified model give the same information regarding the reaction scheme and free energy data as for the full model, while it requires much less computational resources to obtain the data. Furthermore the reaction scheme of the simplified model are in agreement with experimental observation of the full model [2].
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