DFT study of mechanisms possible for the ring-opening of L-Lactide catalysed by a Zirconium-based liquid formulation and initiated by benzyl alcohol

Data to support article: <br> <strong>A Highly Active and Selective Zirconium-based Catalyst System for the Industrial Production of Poly(lactic acid)</strong><br> <em>Journal: ACS Catalysis,</em> 2023, 13, 4, 2681–2695 <br> <em>DOI:</em> 10.1021/acscatal.2c05690 <br> <br> <em>Authors: Antoine Buchard,1,2 Christopher J. Chuck,1,3 Matthew G. Davidson,1,2* Gerrit Gobius du Sart,4 Matthew D. Jones,1,2 Strachan N. McCormick1,2* and Andrew D. Russell2</em> <em> </em> <br> 1 Centre for Sustainable and Circular Technologies, University of Bath, Bath BA2 7AY, UK. 2 Department of Chemistry, University of Bath. 3 Department of Chemical Engineering, University of Bath. 4 TotalEnergies Corbion PLA, Arkelsedijk 46, 4206 AC Gorinchem, The Netherlands <br> *Email: [e-mail]; [e-mail] <br> For DFT inquiries: [e-mail] <br> Description:<br> DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the ring-opening of L-Lactide catalysed by a Zirconium-based liquid formulation and initiated by benzyl alcohol <br> Protocols: Gaussian09 (rev D.01) software Functionals tested: PBE0-D3; wB97XD; M06-D3<br> Solvent model: cpcm=(ethylacetate); temperature=453.15K<br> <br> <br> Basis sets: 6-311+g(d) for N and O atoms, 6-311++g(d,p) for H from NH and OH groups, 6-31g(d) for all C and H atoms, except CH3 groups on aromatic rings (STO-3G)), Zr: SDD ECP and basis set <br> <br> Content:<br> - Gaussian09 rev D.01 output files<br> - DFT Mechanism.pdf, illustrating the calculations made and summarising the free enthalpies computed