Formylation–Decarbonylation Relay Strategy for the Selective Hydrogenation of CO2 to CO (dataset)

The file 'pubAmit-RWGS-CompData-README.txt' and 'pubAmit-RWGS-CompData.tar.gz' contain coordinate data for computational studies related to mechanistic investigation of organometallic reactions described in the paper. DFT calculations were performed using the PBE0-D3(BJ)PCM(THF)/def2-
TZVP//RIBP86PCM(THF)/def2-SVP level of theory with Gaussian16, C.01.

The file named 'Experimental_data_ACS_Catal.zip' contains NMR and GC-TCD data for catalytic and organometallic studies. GC-TCD data are in pdf format obtained from the Agilent software whereas NMR data are in fid format inside individual folders. All NMR spectroscopic experiments were carried out at 298 K using a Bruker Avance II 400 400 MHz or a Bruker AV-III HD 500 MHz, unless stated otherwise, and reported in ppm (𝛿). The GC-TCD analysis was done using an Agilent 8860 gas chromatography (columns: Porapak Q, 2.74
m × 2 mm and 5 Å molecular sieves, 1.83 m × 2 mm, temperature: 60 °C, 2 min,
ramped to 150 °C over 4.5 min) equipped with a thermal conductivity detector (TCD) with Ar (30 ml/min) as the carrier gas.