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Summary of computed enthalpies, ΔH, for the more complex alkoxide and potassium alkoxide guanacastepene precursors.
| Gas Phase
|
THF
|
|||
|---|---|---|---|---|
| d
|
e
|
f
|
||
| B3LYP/6-31G(d) | M06-2X | B3LYP/6-31G(d) | B3LYP/6-31G(d) | |
| 5 | 0.0 | 0.0 | 0.0 | 0.0 |
| 6 | 10.9 | 13.4 | 18.7 | 17.4 |
| 6′ | 11.3 | 15.5 | 10.7 | 13.7 |
| 7 | 0.9 | 1.9 | 9.2 | - |
| 7′ | −32.1 | −30.5 | −22.3 | - |
| 8 | 2.7 | 4.0 | 9.9 | - |
