TABLE 2.
Bond lengths (Å) at the reaction center in the A2 section of the TDMAZ reaction on the hydroxylated surface.
| Species | O–H | Zr–N | Zr–O | H–N |
|---|---|---|---|---|
| Im1 A2−a | 0.970 | 2.119 | 2.463 | 2.283 |
| TS A2−a | 1.065 | 2.236 | 2.360 | 1.541 |
| Im2 A2−a | 3.102 | 2.470 | 2.021 | 1.019 |
| Im1 A2−b | 0.966 | 2.104 | 2.435 | 2.328 |
| TS A2−b | 1.030 | 2.208 | 2.406 | 1.633 |
| Im2 A2−b | 3.159 | 2.465 | 2.021 | 1.018 |
| Im1 A2−c | 0.968 | 2.100 | 2.522 | 2.230 |
| TS A2−c | 1.042 | 2.200 | 2.402 | 1.597 |
| Im2 A2−c | 2.507 | 2.491 | 2.038 | 1.020 |
| Im1 A2−d | 0.964 | 2.072 | 2.392 | 2.524 |
| TS A2−d | 1.058 | 2.212 | 2.315 | 1.576 |
| Im2 A2−d | 2.637 | 2.439 | 2.041 | 1.021 |