Table 1. Calculated Dipole Moments/debye at the Level of B3LYP/6-311+G (d, p) with the PCM (Ethanol) Model.
| structures | R2-p | R2-EtOH-p | R2-H2O-p |
|---|---|---|---|
| TS | 17.54 | 13.93 | 16.12 |
| IM | 8.64 | 12.86 | 10.61 |
| structures | R2-p | R2-EtOH-p | R2-H2O-p |
|---|---|---|---|
| TS | 17.54 | 13.93 | 16.12 |
| IM | 8.64 | 12.86 | 10.61 |