Table 2. Results of EDA-NOCV at the ZORA-B3LYP-D3(BJ)/TZ2P//B3LYP-D3(BJ)/def2-TZVP Level of G13/P-TSa.
| B/P-TS |
Al/P-TS |
Ga/P-TS |
In/P-TS |
Tl/P-TS |
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| fragments | B/P-Rea (S)+ THF (S) | B/P-Rea (T)+ THF (T) | Al/P-Rea (S) +THF (S) | Al/P-Rea (T) +THF (T) | Ga/P-Rea (S) +THF (S) | Ga/P-Rea (T) +THF (T) | In/P-Rea (S) +THF (S) | In/P-Rea (T) +THF (T) | Tl/P-Rea (S) +THF (S) | Tl/P-Rea (T) +THF (T) |
| ΔEINTb | –66.6 | –186.9 | –67.8 | –183.0 | –61.8 | –188.8 | –62.1 | –180.8 | –60.4 | –184.1 |
| ΔEPauli | 246.6 | 393.6 | 170.1 | 357.7 | 173.2 | 302.9 | 151.6 | 261.2 | 139.8 | 200.5 |
| ΔEElstatc | –145.9 (46.6%) | –202.8 (34.9%) | –125.8 (52.9%) | –193.7 (35.8%) | –125.3 (53.3%) | –163.9 (33.3%) | –115.7 (54.2%) | –151.1 (34.2%) | –105.8 (52.8%) | –126.7 (32.9%) |
| ΔEOrbc | –149.1 (47.6%) | –359.5 (61.9%) | –96.3 (40.5%) | –331.2 (61.3%) | –93.7 (39.9%) | –311.8 (63.4%) | –83.2 (38.9%) | –276.1 (62.5%) | –79.1 (39.5%) | –242.6 (63.1%) |
| ΔEOrb(1)d | –64.6 (43.3%) | –289.1 (80.4%) | –39.1 (40.6%) | –288.1 (87.0%) | –39.7 (42.4%) | –256.5 (82.3%) | –40.6 (48.9%) | –234.7 (85.0%) | –41.1 (51.9%) | –208.7 (86.0%) |
| ΔEOrb(2)d | –50.2 (33.6%) | –36.9 (10.3%) | –28.5 (29.6%) | –19.0 (5.7%) | –31.7 (33.8%) | –22.4 (7.2%) | –23.9 (28.7%) | –17.9 (6.5%) | –21.5 (27.2%) | –17.6 (7.2%) |
| ΔERestd | –34.4 (23.0%) | –33.4 (9.3%) | –28.6 (29.8%) | –24.1 (7.3%) | –22.3 (23.8%) | –32.8 (10.5%) | –18.6 (22.4%) | –23.5 (8.5%) | –16.6 (20.9%) | –16.3 (6.7%) |
| ΔEDisperc | –18.2 (5.8%) | –18.2 (3.1%) | –15.8 (6.6%) | –15.8 (2.9%) | –16.0 (6.8%) | –16.0 (3.3%) | –14.8 (6.9%) | –14.8 (3.3%) | –15.3 (7.7%) | –15.3 (4.0%) |
a
Fragments are G13/P-Rea and THF in singlet (S) and triplet (T) electronic states. All energy values are in kcal/mol.
b
ΔEINT = ΔEElstat + ΔEPauli + ΔEOrb + ΔEDisper.
c
The values in parentheses offer the percentage contribution to the total attractive interactions (ΔEElstat + ΔEOrb + ΔEDisper).
d
The values in parentheses offer the percentage contribution to the total orbital interactions (ΔEORB)