From Plastic Waste to Pharmaceutical Precursors: PET Upcycling Through Ruthenium Catalyzed Semi-Hydrogenation (dataset)

The folder named 'DFT raw data' contains log and xyz files for the prediction of CEST NMR chemical shifts of ruthenium complexes.
The folder named 'DSC' contains pdfs showing differential scanning calorimetry traces for the synthesized polyesters. Differential Scanning Calorimetry (DSC) analyses were performed using a Netzsch DSC204 between -40–300 or 600 °C at a heating rate of 10 °C/min under a flow of nitrogen gas (20 mL/min) after an
initial heat/cool cycle (25–300 °C at 10 °C/min) to remove the thermal history of the sample.

The folder named TGA contains text, excel and png files describing thermogravimetric data for the polyesters produced as well as commercially available PET. Thermogravimetric Analysis (TGA) was performed using Stanton Redcroft STA-780 Series Thermal Analyser between 30–900 °C at a heating rate of 10 °C/min under a flow of nitrogen gas (25 mL/min).

The folder named 'ESI-MS' contains pdfs describing the mass spectrometry data for the ruthenium complexes formed during the catalyst speciation study. ESI-MS data were collected as solutions in acetonitrile using a Micromass LCT spectrometer.

The folder named IR contains excel, text and png files describing the IR spectra of polyester formed as well as the products from the hydrogenative depolymerisation studies. Infrared spectra (ATR-FTIR) were collected using a Shimadzu IRAffinity-1.

The folder named NMR contains png and fid files from the catalytic optimisation reactions described in the paper and ESI. NMR spectra were recorded on a Bruker AVIII 500 MHz or AV 400 MHz NMR spectrometer at 298 K unless otherwise specified. Residual protons of solvent were used as a reference for 1H NMR spectra in deuterated solvent samples.

The folder named 'mechanical properties' contains word and origin files showing stress-strain data for the formed polyesters.

The folder named 'X-ray' contains word and cif for the single-crystal structure of the ruthenium complex reported in the paper.
The folder named 'LCA' contains pdf, and ppt files for the life cycle assessment study reported in the paper.