| FAIR Data Table S1.a Free energies for Cyclisation of (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)methanamine (4) to ((1s,5s)-5-methyl-3-azabicyclo[3.1.1]heptan-1-yl)methanol (3a) | |||||||
|---|---|---|---|---|---|---|---|
| Species | ΔG298 Model (a) | ΔG298 Model (b) | |||||
| Reactant, ωB97XD/Def2-SVPP | 0.0b (-921.696444) | 0.0b (-1297.194873) | |||||
| Reactant, ωB97XD/Def2-TZVPP | 0.0 (-922.804663) [0.0 (-982.463213)]c | 0.0 (-1298.715994) | |||||
| TS1/TS4, ωB97XD/Def2-SVPP | 32.9 (-921.644033) | 24.9 (-1297.155179) | |||||
| TS1/TS4, ωB97XD/Def2-TZVPP | 32.0 (-922.753680) [26.1 (-982.421536)]c | 26.9 (-1298.673141) | |||||
| TS2, ωB97XD/Def2-TZVPP | 6.7 (-922.793933) | - | |||||
| TS3, ωB97XD/Def2-TZVPP | 6.7 (-922.793943) | - | |||||
| Product, B97XD/Def2-TZVPP | -22.2 (-922.839984) | -41.0 (-1298.781321) | |||||
| aCalculations at the ωB97XD/Def2-TZVPP(Def2-SVPP)/SCRF=thf level, data repository collection DOI: 10.14469/hpc/11474 for full details of calculation. This table has DOI: 10.14469/hpc/11654. R = Me. bRelative ΔG298 values in kcal/mol, with link to interactive 3D model. Total ΔG298 values in parentheses in Hartree, with link to data repository entry. cUsing three methanol molecules in place of three amines as proton transfer agents. | |||||||