Table 3. DFT Calculated Gibbs Free Energy Differences (ΔG) of Planar and Non-planar HMBs.
| entry | structure | X | CR | ΔG (kcal/mol) |
|---|---|---|---|---|
| 1 | 5h | O | C–NO | 6.6 |
| 2 | 5k | O | C–SO2F | 6.3 |
| 3 | 6c | S | C–NO | 20.6 |
| 4 | 6d | S | C–SO2F | 14.4 |
| 5 | 1 | O | N | 2.1 |
| 6 | 7 | S | N | 1.8 |
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