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

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(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

SUBMITTER: Mateyise NGS 

PROVIDER: S-EPMC7973308 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature