Table 2. BSSE-Corrected Interaction Energies (ΔEBSSE, in kcal/mol), Geometrical Parameters (Distance DA···Hg, in Å and A···Hg–C Angle, in Degree), and the Value of the Density at the Bond Critical Point (ρ × 102) Involving the SpB and the Ancillary Interactions Present in Complexes 1–17 at the RI-MP2/def2-TZVP Level of Theory.
| complex | ΔEBSSE | DA···Hg | A···Hg–C | ρ × 102 (SpB) | ρ × 102 (ancillary) |
|---|---|---|---|---|---|
| 1 | –6.5 | 3.191 | 108.9 | 1.26 | 0.85 (HB)/0.77 (CH–π) |
| 2 | –4.4 | 2.967 | 95.4 | 1.52 | 0.80 (HB) |
| 3 | –7.9 | 2.821 | 93.7 | 1.96 | 1.40 (HB) |
| 4 | –2.0 | 3.422 | 109.5 | 0.77 | a |
| 5 | –4.2 | 3.191 | 98.1 | 0.98 | 0.78 (lp–π) |
| 6 | –8.0 | 2.747 | 97.9 | 2.79 | 0.81 (HB) |
| 7 | –5.2 | 2.884 | 102.8 | 2.20 | a |
| 8 | –0.9 | 3.420 | 107.1 | 0.51 | a |
| 9 | –4.8 | 2.841 | 97.2 | 2.05 | 0.54 (HB)/0.54 (HB) |
| 10 | –9.6 | 3.277b | 94.9b | 1.93 | 1.80 (HB)/0.71 (CH–π) |
| 11 | –7.1 | 2.797 | 98.1 | 2.60 | 0.94 (HB)/0.51 (HB) |
| 12 | –7.2 | 2.769 | 87.1 | 2.15 | 1.13 (HB) |
| 13 | –5.8 | 3.230 | 98.9 | 1.88 | 0.75 (HB)/0.75 (HB) |
| 14 | –11.4 | 3.007 | 96.9 | 1.77 | 1.06 (HB)/0.61 (CH–π) |
| 15 | –9.5 | 2.680 | 92.2 | 2.23 | 1.02 (HB) |
| 16 | –23.1 | 2.674 | 98.2 | 4.65 | a |
| 17 | –19.6 | 2.858 | 97.6 | 3.84 | a |
a
In this complex, no BCP was found.
b
Distance and angle measured from the ring centroid.