DFT Calculated xyz Files in Support of "Reaction Mechanism of Pd-catalyzed "CO-free" Carbonylation Reaction Uncovered by In situ Spectroscopy: The Formyl Mechanism"

Theoretically calculated xyz files for hydrogen, carbon monoxide, carbon dioxide, methane, methanol, formaldehyde, methyl formate, butene, methyl pentanoate and multiple Pd-dtbpx complexes (dtbpx = 1,2-Bis(di-<em>tert</em>-butylphosphino)xylene) which catalyze the addition of HCHO/CO onto butene to form methyl pentanoate. All quantum chemical simulations were performed using DFT with the global hybrid functional B3LYP and a non-augmented double-ζ-basis set of slater-type orbitals with one polarization function (DZP) implemented in the Amsterdam Density Functional (ADF) Modeling Suite 2016. For palladium a non-augmented triple-ζ-basis set of slater-type orbitals with one polarization function (TZP) was used. No electron approximations were made (no frozen core), relativistic effects were included via the scalar zeroth-order regular approximated (ZORA) relativistic equation and the numerical quality was ’Good’.