Data to support article: the Science of Recycling Catalysis: The Science of Polymer Chemical Recycling Catalysis: Uncovering Kinetic and Thermodynamic Linear Free Energy Relationships

Study:
-DFT-optimised geometries and transition states of ring-closure of methyl 5-hydroxypentanoate to valerolactone (6a) catalysed by Zn(II)
-DFT-optimised geometries and transition states of ring-closure of methyl 6-hydroxyhexanoate to epsilon-caprolactone (7a) catalysed by Zn(II)
-DFT-optimised geometries and transition states of ring-closure of 5-methoxy-5-oxopentyl 5-hydroxypentanoate to form 6a or a valerolactone dimer (6a2)
Protocol:
-Functional: m06L with empirical dispersion correction factor GD3
-Basis sets/pseudo potential: 6–31+g(d) for O atoms, 6-31g(d,p) for C and H atoms and SDD for Zn
-Solvent model: CPCM EtOAc
-Temperature correction with goodvibes software: 423.15 K
-Concentration correction with goodvibes software: for methyl 5-hydroxypentanoate and 5-methoxy-5-oxopentyl 5-hydroxypentanoate [Zn] = 9.98 x 10-3 M; for methyl 6-hydroxyhexanoate [Zn] = 8.76 x 10-2 M

Content:
- Gaussian16 rev A.03 output files
- Reaction profiles.pdf (contains schemes with free energy values relating to described structures)

File titles for transition state and intermediates:
-Methyl-5-hydroxypentanoate ring closure to valerolactone (6a) labelled: 6a i, 6a TSi-ii, 6a ii 6a iii, 6a TSiii-iv, 6a iv
-Methyl 6-hydroxyhexanoate ring closure to caprolactone (7a) labelled: 7a i, 7a TSi-ii, 7a ii, 7a iii, 7a TSiii-iv, 7a iv
-5-methoxy-5-oxopentyl 5-hydroxypentanoate ring closure to valerolactone (6a): 6a' I, 6a' TSI-II, 6a' II, 6a' III, 6a'-TSIII-IV, 6a' IV
-5-methoxy-5-oxopentyl 5-hydroxypentanoate ring closure to valerolactone dimer (6a2): 6a2 I, 6a2 TSI-II, 6a2 II, 6a2 III, 6a2 TSIII-IV, 6a2 IV