Data of the rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-hydroxybenzoate plus iodomethane oxidative addition and follow-up reactions.

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

SUBMITTER: Conradie MM 

PROVIDER: S-EPMC7490818 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature