Table 4.
Eyring parameters for cycloadditions of 1,1-dinitroethene (7) to benzonitrile N-oxide (2d) according to B3LYP/6-31G(d) (PCM) calculations (∆H, ∆G are in kcal/mol; ∆S is in cal/mol K)
| Transition | Toluene | Water | ||||
|---|---|---|---|---|---|---|
| ∆H | ∆G | ∆S | ∆H | ∆G | ∆S | |
| 7 + 2d → MC A | −4.2 | 1.8 | −20.1 | −2.4 | 3.3 | −18.9 |
| 7 + 2d → TS A | 6.9 | 17.2 | −34.6 | 7.4 | 17.5 | −34.1 |
| 7 + 2d → 8 | −35.0 | −22.6 | −41.5 | −32.5 | −20.3 | −40.8 |
| 7 + 2d → MC B | −3.6 | 2.6 | −21.0 | −2.2 | 3.4 | −19.0 |
| 7 + 2d → TS B | 8.2 | 18.8 | −35.7 | 8.5 | 18.4 | −33.4 |
| 7 + 2d → 9 | −42.9 | −31.2 | −39.1 | −41.5 | −30.4 | −37.5 |