Web Table 1. Calculated Transition states

Web Table 1. Calculated relative free energies of species Scheme 6.

System	Relative free energy {ΔG^‡}^a	Digital Repository^b
	8.0	10042/to-11762
	0.0	10042/to-11748
	17.0	10042/to-11747
	57.2	10042/to-8533
	13.5	10042/to-8577
	8.3	10042/to-8576
	5.9	10042/to-8574
	-35.2	10042/to-11749
	7.2	10042/to-11763
	-20.1	10042/to-11752
	-33.7	10042/to-11753
	-56.8	10042/to-11754

^aRequires a Java-enabled browser to view 3D models.Geometries optimized at the ωB97XD/6-311G(d,p)/SCRF(CPCM,solvent=ethanol) level. ^bFull details available via the link to the digital repository entry.