Table 3. M06-2X/6-311+G(d,p) key parameters of the critical structure parameters of the of the studied HDA reactions.
| r C–C (Å) | l C–C | r N–C (Å) | l N–C | Δl | |
|---|---|---|---|---|---|
| 1 + 2a | |||||
| TS1-on | 2.095 | 0.661 | 2.441 | 0.271 | 0.390 |
| CA1-on | 1.565 | 1.412 | |||
| TS1-ox | 2.087 | 0.639 | 2.308 | 0.430 | 0.209 |
| CA1-ox | 1.534 | 1.470 | |||
| TS1-mn | 2.384 | 0.458 | 2.006 | 0.625 | 0.167 |
| CA1-mn | 1.546 | 1.459 | |||
| TS1-mx | 2.234 | 0.534 | 2.096 | 0.437 | 0.097 |
| CA1-mx | 1.524 | 1.458 | |||
| 1 + 2b | |||||
| TS2-on | 2.100 | 0.634 | 2.193 | 0.503 | 0.131 |
| CA2-on | 1.538 | 1.465 | |||
| TS2-ox | 2.100 | 0.633 | 2.191 | 0.500 | 0.133 |
| CA2-ox | 1.536 | 1.461 | |||
| TS2-mn | 2.334 | 0.481 | 2.035 | 0.619 | 0.138 |
| CA2-mn | 1.537 | 1.474 | |||
| TS2-mx | 2.328 | 0.483 | 2.075 | 0.576 | 0.093 |
| CA2-mx | 1.535 | 1.457 | |||
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