Table 1. Distances between the Nearest Pd Atom and the Specified Atoms in 1,2PG and 1,3PG Both from This Work and Atoms from the Configurations Reported by Garcia-Muelas et al.23 Relaxed in Our Environment.
| atom–Pd
bond distances (Å) |
|||
|---|---|---|---|
| molecule | 1,3PG (lead) | 1,3PG (second) | Garcia-Muelas23 1,3PG |
| C1 | 3.368 | 3.284 | 3.261 |
| C2 | 3.261 | 3.267 | 3.41 |
| lowest H on C2 | 2.172 | 2.213 | 2.377 |
| C3 | 3.519 | 3.823 | 3.861 |
| O1 | 2.368 | 2.291 | 2.276 |
| H on O1 | 2.659 | 2.708 | 2.681 |
| O3 | 2.577 | 3.209 | 3.272 |
| H on O3 | 2.773 | 2.43 | 2.417 |
| atom–Pd
bond distances (Å) |
|||
|---|---|---|---|
| molecule | PGS (lead) | PGR (lead) | Garcia-Muelas23 1,2PG |
| C1 | 3.522 | 3.523 | 4.118 |
| C2 | 3.384 | 3.372 | 3.207 |
| H on C2 | 4.283 | 4.28 | 2.171 |
| C3 | 3.389 | 3.344 | 3.768 |
| O1 | 3.247 | 3.251 | 3.301 |
| H on O1 | 2.379 | 2.36 | 2.658 |
| O2 | 2.322 | 2.328 | 2.34 |
| H on O2 | 2.614 | 2.624 | 2.658 |