Table 7. Comparison of Calculated Parameters for Multiple Geometries from a Single Crystal Using Fully Optimized DFT Geometries and H-Atom Only Optimized Geometries.
| structure | exp. IS (mm s–1) | calc. ρ(0)-13780 def2-TZVPa | calc. ρ(0)-14760 CP(PPP)a | exp. |ΔEQ| (mm s–1) | calc. |ΔEQ| def2-TZVP | calc. |ΔEQ| CP(PPP) |
|---|---|---|---|---|---|---|
| LMeFe(NCtBu)2 – 1 H-only | 0.72 | 1.054 (0.843) | 2.129 (0.851) | 1.87 | 1.09 | 1.26 |
| LMeFe(NCtBu)2 – 2 H-only | 1.225 (0.788) | 2.310 (0.797) | 0.85 | 1.04 | ||
| LMeFe(NCtBu)2 – 3 H-only | 1.076 (0.836) | 2.153 (0.844) | 0.90 | 1.08 | ||
| LMeFe(NCtBu)2 – 1 | 1.438 (0.720) | 2.536 (0.729) | 1.08 | 1.22 | ||
| LMeFe(NCtBu)2 – 2 | 1.429 (0.723) | 2.528 (0.732) | 1.06 | 1.20 | ||
| LMeFe(NCtBu)2 – 3 | 1.436 (0.721) | 2.533 (0.730) | 1.04 | 1.18 |
a
The numbers in parentheses are the calculated isomer shifts according to our computational method.