Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – importance of dispersion correction
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Date
2021
Authors
Mateyise, Nandisiwe Ghandi Sibongile
Conradie, Jeanet
Conradie, Marrigje M.
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Electronic and free energy data of density functional theory calculated optimized geometries of the reactants, transition state of the oxidative addition reaction and different reaction products of the [Rh(RCOCHCOCF 3 )(CO)(PPh 3 )] + CH 3 I reactions (R = C 4 H 3 S, C 4 H 3 S-C 4 H 2 S and C 4 H 3 S-C 4 H 2 S-C 4 H 2 S) are presented to illustrate the influence of the amount of thiophene groups, the implicit solvent and dispersion correction on the calculated energies. All calculations were done with the B3LYP functional, in gas as well as in solvent phase, with and without dispersion correction. The data can save computational chemists time when choosing an appropriate method to calculate reaction energies of oxidative addition reactions. Detailed knowledge of energies involved in the oxidative addition reaction of methyl iodide to rhodium complexes have an important implication in catalysis, for example the Monsanto process where methanol is converted to acetic acid catalysed by a rhodium complex. For more insight in the reported data, see the related research article “Synthesis, characterization, electrochemistry, DFT and kinetic study of the oligothiophene-containing complex [Rh((C 4 H 3 S- C 4 H 2 S)COCHCOCF 3 )(CO)(PPh 3 )]”, published in Polyhedron.
Description
Keywords
Rhodium, Oxidative addition, DFT, Oligothiophene
Citation
Mateyise, N.G.S., Conradie, J., & Conradie, M.M. (2021). Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – importance of dispersion correction, Data in Brief, 35, 106929. https://doi.org/10.1016/j.poly.2021.115095