Table 6. GEDT Values (e) at Transition States TS1xy Optimized at the ωB97X-D/6-31+G** Theoretical Level in Toluene Calculated as the Sum of Natural Atomic Charges of All Atoms Belonging to the Diene Interacting Fragment and Dipole Moments (m, in Debyes) Computed at the Same Level.
| GEDT/m |
||||
|---|---|---|---|---|
| TS1xy | endoA | exoA | endoB | exoB |
| 1b + 2a | 0.38/10.7 | 0.43/13.7 | 0.30/4.4 | 0.29/7.6 |
| 1b + 2b | 0.33/10.6 | 0.34/12.6 | 0.28/4.4 | 0.28/7.5 |
| 1e + 2a | 0.36/8.9 | 0.41/11.8 | 0.21/3.6 | 0.19/6.2 |
| 1e + 2b | 0.31/9.1 | 0.32/10.8 | 0.26/4.3 | 0.26/7.1 |