| FAIR Data table S1.a Computed free energies for substitution reactions of 2. | |||||||
|---|---|---|---|---|---|---|---|
| System | ΔG Reactantb | ΔG C2 Dissociated | 1,1-substitution | 1,2-substitution | |||
| ΔG‡ | ΔΔG‡ | ΔG‡ | ΔΔG‡ | ||||
| Me3PCC | -537.152259 | -536.920225 (145.6) | -1074.231749 | ??? | -1074.249573 | 34.5 | |
| Me2SCC | -554.038643 | -553.867227 (107.6) | -1108.022629 | 34.3 | -1108.033959 (~52.4) | 27.2 | |
| Me2SCC + OPh | -860.176413 | - (-) | - | - | -860.145982 | 19.1 | |
| Ar2SCC | -936.221259 | -936.074612 (92.0) | ??? | ??? | -1872.399602 | 26.9 | |
| Me2SeCC | -2557.449900 | -2557.282429 (105.1) | -5114.846938 | ??? | -5114.855078 | 28.1 | |
| Me2TeCC | -423.940516 | -423.764219 (110.7) | -847.824638 | ??? | -847.838789 | 26.5 | |
| MeClCC | -576.090046 | -575.994244 (60.1) | -1152.143950 | 22.7 | -1152.146646 | 21.0 | |
| aΔG linked to data repository entry for full details of calculation. Link to ΔΔG‡ loads a 3D model of the system and transition state normal mode animation. bG for C2 -75.879882 cΔΔG298‡ energies in kcal mol-1 for a standard state of 0.044M (1 atm). The experimental concentrations range from 0.02 - 0.033M. dwB97XD/Def2-TZVPPD/CPCM=dichloromethane energy, | |||||||