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(RCOCHCOCF)(CO)(PPh)] + CHI reactions (R = CHS, CHS-CHS and CHS-CHS-CHS) 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.