| FAIR Data Table.a Free energies for Cyclisation of dibromoenols, TS1 | |||||||
|---|---|---|---|---|---|---|---|
| Model | ΔG298 Reactantb | ΔG298‡, TS1ab | ΔG298‡, TS1bb | ΔΔG‡ TS1a-TS1b | |||
| 2 | 0.0 (-5379.184488) | 13.0 (-5379.163716) | 19.6 (-5379.153314) | 6.6 | |||
| 2, CF33 replacing CH3 | 0.0 (-5676.994258) | 22.9 (-5676.959417) | 29.2 (-5676.947737) | 7.3 | |||
| Alternative initial proton removal | 3.4c (-5379.179113) | 19.3 (-5379.153802) | 21.5 (-5379.150285) | 2.2 | |||
| 2 + Na+.3H2O | 0.0 (-5770.767341) | 15.0 (-5770.743384) | 22.4 (-5770.731620) | 7.4 | |||
| 2 + Na+.4H2O | 0.0 (-5847.205005) | 14.5 (-5847.181856) | 22.1 (-5847.169852) | 7.6 | |||
| 2, Ph replacing CH3 | 0.0 (-5570.870641) | 7.6 (-5570.858571) | 13.8 (-5570.848659) | 6.2 | |||
| aCalculations at the ωB97XD/Def2-TZVPP/SCRF=water level, data repository collection DOI: 10.14469/hpc/11036 for full details of calculation. This table has DOI: 10.14469/hpc/11039. bRelative ΔG298 in kcal/mol, with link to interactive model. Total free energy corrected value in parentheses in Hartree, with link to data repository entry. cIn equilibrium with more stable isomer. Barriers calculated from latter. | |||||||