Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction

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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Bibliographic Details
Main Authors: Nandisiwe Ghandi Sibongile Mateyise, Jeanet Conradie, Marrigje M. Conradie
Format: Article
Language:English
Published: Elsevier 2021-04-01
Series:Data in Brief
Subjects:
Rhodium
Oxidative addition
DFT
Oligothiophene
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340921002134

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http://www.sciencedirect.com/science/article/pii/S2352340921002134

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