Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction
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(RCOCHCOCF3)(CO)(PPh3)] + CH3I reactions (R = C4H3S, C4H3S-C4H2S and C4H3S-C4H2S-C4H2S) are pre...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-04-01
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| Series: | Data in Brief |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340921002134 |
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| author | Nandisiwe Ghandi Sibongile Mateyise Jeanet Conradie Marrigje M. Conradie |
| author_facet | Nandisiwe Ghandi Sibongile Mateyise Jeanet Conradie Marrigje M. Conradie |
| author_sort | Nandisiwe Ghandi Sibongile Mateyise |
| collection | DOAJ |
| description | 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(RCOCHCOCF3)(CO)(PPh3)] + CH3I reactions (R = C4H3S, C4H3S-C4H2S and C4H3S-C4H2S-C4H2S) 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((C4H3S-C4H2S)COCHCOCF3)(CO)(PPh3)]”, published in Polyhedron [1]. |
| first_indexed | 2024-12-17T08:41:52Z |
| format | Article |
| id | doaj.art-328e647928904e63a75c81414e116ef4 |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-12-17T08:41:52Z |
| publishDate | 2021-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-328e647928904e63a75c81414e116ef42022-12-21T21:56:19ZengElsevierData in Brief2352-34092021-04-0135106929Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correctionNandisiwe Ghandi Sibongile Mateyise0Jeanet Conradie1Marrigje M. Conradie2Department of Chemistry, University of the Free State, PO Box 339, 9300 Bloemfontein, South AfricaDepartment of Chemistry, University of the Free State, PO Box 339, 9300 Bloemfontein, South AfricaCorresponding author.; Department of Chemistry, University of the Free State, PO Box 339, 9300 Bloemfontein, South AfricaElectronic 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(RCOCHCOCF3)(CO)(PPh3)] + CH3I reactions (R = C4H3S, C4H3S-C4H2S and C4H3S-C4H2S-C4H2S) 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((C4H3S-C4H2S)COCHCOCF3)(CO)(PPh3)]”, published in Polyhedron [1].http://www.sciencedirect.com/science/article/pii/S2352340921002134RhodiumOxidative additionDFTOligothiophene |
| spellingShingle | Nandisiwe Ghandi Sibongile Mateyise Jeanet Conradie Marrigje M. Conradie Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction Data in Brief Rhodium Oxidative addition DFT Oligothiophene |
| title | Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction |
| title_full | Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction |
| title_fullStr | Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction |
| title_full_unstemmed | Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction |
| title_short | Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction |
| title_sort | density functional theory calculated data of the iodomethane oxidative addition to oligothiophene containing rhodium complexes importance of dispersion correction |
| topic | Rhodium Oxidative addition DFT Oligothiophene |
| url | http://www.sciencedirect.com/science/article/pii/S2352340921002134 |
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