Data from: Gallium-catalyzed boron-assisted recycling of silicone waste yields key chlorosilanes
Data files
Apr 17, 2025 version files 31.81 MB
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cartesian_coordinates_mech-model.zip
23.34 KB
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NMR_raw_data_chromato.zip
31.79 MB
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README.md
2.96 KB
Abstract
Chemical recycling to monomers is a key strategy for a sustainable circular polymer economy. However, most efforts have focused on polymers with carbon backbones. Recycling of silicone polymers and corresponding materials, featuring a robust inorganic backbone and tunable properties, remains in its infancy. We present a general method for depolymerization of a very wide range of silicone-based materials and post-consumer waste, including end-of-life crosslinked polydimethylsiloxane-based networks within formulated materials. The reaction proceeds at 40 °C, harnessing an efficient gallium catalyst for a million-fold rate enhancement and boron trichloride as the chlorine source, to produce nearly quantitative yields of (methyl)chlorosilanes, key intermediates in the Müller-Rochow process that anchors the silicone industry.
https://doi.org/10.5061/dryad.xpnvx0krx
Description of the data and file structure
1 folder named "NMR_raw_data_chromato.zip" contains:
All spectroscopic and chromatographic raw data needed to re-process the analyses with any NMR (ex: TopSpin or Mestrelab-Mnova using available fid files in particular) or SEC software (using Origin or Microsoft-Excel for instance).
All folders in the compressed file (NMR_raw_data_chromato.zip) are labeled according to the publication in Science magazine and the corresponding Supplementary Materials file. Nonetheless, the chosen title of the corresponding folder explains the type of experiment it is referring to. As an example, "Figure S43_Depolym_cupcake mold_17" is a folder containing the raw data (in particular fid files) for NMR spectroscopy re-processing, it does also correspond to Figure S43 in the SM of the original article and to product 17 in the manuscript, but one can understand that it deals with the depolymerization of a used cupcake mold. This pattern is consistent across all examples of this Dryad repository.
These folders contain, in particular, multinuclear and multidimensional NMR spectroscopy analyses for all samples discussed in original publication in Science magazine and in the corresponding Supplementary Materials file, yet they can be understood independently thanks to this special double-labeling in their naming convention.
1 folder (corresponding to Fig. S24, but also labeled "Comparison SEC traces on kinetic depolymerization") also contains the chromatography adapted to chlorosilanes (to minimize the interaction with separative columns), with all data points recorded by the refractive index detector vs. molar masses (obtained from elution time using toluene as eluent).
1 folder named "cartesian_coordinates_mech-model.zip" contains:
- all xyz files to be able to run calculations at the DFT level or to re-observe any intermediates in the proposed mechanism pathways using an appropriate software. All xyz files are labeled according to the original publication in Science magazine and in the corresponding Supplementary Materials file (see cartesian_coordinates_mech-model.zip), yet their naming also gives the key central atoms it refers to.
- as an example: "TS1-GaB-syn.xyz" corresponds to the optimized geometry of the 1st transition state (TS1) of the Gallium-catalyzed Boron-trichloride-mediated depolymerization with the syn attack of the chloride to yield the Si-Cl bond from the Si-O bond for our model siloxane compound (D3: hexamethylcyclotrisiloxane).
Files and variables
File: NMR_raw_data__chromato.zip
Description: all raw data to reproduce the work
File: cartesian_coordinates_mech-model.zip
Description: all xyz files to reproduce the DFT calculations
All raw data is made available to be able to process again spectroscopic and chromatographic analyses and characterization, using standard softwares for processing.
Supplementary Materials of the original Science magazine publication include all materials and methods.