| FAIR Data table 1.a Computed free energies for substitution reactions of 11. | |||||||
|---|---|---|---|---|---|---|---|
| PhIC2 + X | ΔG Reactantb | 1,1-substitution | 1,2-substitution | ||||
| ΔG‡ | ΔΔG‡ | ΔG‡ | ΔΔG‡ | ||||
| X=phenoxyl | -911.479895 (-912.138973)d |
-911.448953 (-912.107762)d |
19.4 (19.6)d | -911.447928 (-912.107781)d |
19.6 ( 19.6)d | ||
| phenoxyle | -911.457420 | -911.427529 | 18.8 | -911.430551 | 16.9 | ||
| pentafluoroPhlCC + phenoxyl | -1407.185828 | -1407.151796 | 21.4 | -1407.151061 | 21.8 | ||
| 2,6-di-t-butylphenoxyl | -1225.496559 | -1225.457675 | 24.4 | -1225.458865 | 23.7 | ||
| Galvinoxyl | -1883.445880 | -1883.401400 | 27.9 | -1883.404654 | 25.9 | ||
| 9,10-dihydroanthracene | -1145.046811 | -1144.996296 | 31.7 | -1145.008883 | 23.8 | ||
| PhIC2 | -1210.058822 | -1210.027145 | 19.9 | -1210.034333 | 15.4 | ||
| PhIC4 | -1286.115137 | -1286.088148 | 16.9 | -1286.082736 -1286.086804f |
20.3 17.8f |
||
| PhIC6 | -1362.175663 | -1362.154439 | 13.3 | -1362.136592 -1362.148139g |
24.5 17.2g |
||
| PhIC8 | -1438.233118 | -1438.214217 | 11.9 | -1438.194739 | 24.1 | ||
| NH3 | -661.515175 | -661.463026 | 32.7 | -661.481807 | 20.9 | ||
| F− | -704.934245 (-705.385855)c |
-704.878130 | 35.2 | -704.895595 (-705.346438)c |
24.3 (25.1)c | ||
| aΔG linked to data repository entry for full details of calculation. Link to ΔΔG‡ loads a 3D model of the system. bωB97XD/Def2-SVPD/CPCM=dichloromethane energy in Hartree for ΔG298 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, eGas phase. fBranched isomer for C5 chain. gBranched isomer for C7 chain. | |||||||