26.8 (-5379.141781)d
18.6 (-5379.154883)e
| 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) 26.8 (-5379.141781)d |
19.6 (-5379.153314) 18.6 (-5379.154883)e |
6.6 | |||
| 2, CF3 replacing Me | 0.0 (-5676.994258) | 22.9 (-5676.959417) | 29.2 (-5676.947737) | 7.3 | |||
| Removal of Halt | 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 Me | 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. dStereoisomer 1d eStereoisomer 1c | |||||||