DFT Calculated xyz Files in Support of "Bidentate Rh(I)-Phosphine Complexes for the C-H Activation of Alkanes: Computational Modelling and Mechanistic Insight"

Theoretically calculated xyz files for propane, carbon monoxide, butyraldehyde and multiple Rh-phosphine complexes as well as transition states relevant for the C-H activation and subsequent carbonylation of alkanes.

All quantum chemical simulations were performed using the Gaussian 16 software package. Closed-shell equilibrium structures, i.e., minima and transition states (TSs) as well as electronic properties of educts, intermediates, and products involved in the C-H activation of propane (methyl group activation) and subsequent steps mediated by the Rh complexes were obtained at the DFT level of theory. The range-separated B97XD functional was employed. The def2-SVP basis set and the respective effective core potential (ECP) were utilized for all atoms. TSs were fully optimized at the same level of theory using the rational function optimization (RFO) approach as well as nudged elastic band (NEB) method as implemented in the pysisyphus software suite. Subsequently, a vibrational analysis was carried out for each stationary point to verify that a minimum or first-order saddle point was obtained on the 3N-6-dimensional potential energy (hyper)surface (PES).