Table 4. Results of EDA-NOCV at the ZORA-B3LYP-D3(BJ)/TZ2P//B3LYP-D3(BJ)/def2-TZVP Level of G13/P-TSa.
| Al/N-TS |
Al/P-TS |
Al/As-TS |
Al/Sb-TS |
Al/Bi-TS |
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| fragments | Al/N-Rea (S)+ THF (S) | Al/N-Rea (S) +THF (S) | Al/P-Rea (S) +THF (S) | Al/P-Rea (T) +THF (T) | Al/As-Rea (S) +THF (S) | Al/As-Rea (T) +THF (T) | Al/Sb-Rea (S) +THF (S) | Al/Sb-Rea (T) +THF (T) | Al/Bi-Rea (S) +THF (S) | Al/Bi-Rea (T) +THF (T) |
| ΔEINTb | –65.7 | –162.3 | –67.8 | –183.0 | –69.6 | –195.4 | –71.1 | –184.8 | –77.3 | –172.2 |
| ΔEPauli | 193.3 | 333.8 | 170.1 | 357.7 | 174.1 | 341.3 | 181.5 | 347.4 | 195.9 | 367.6 |
| ΔEElstatc | –126.5(48.9%) | –179.5(36.2%) | –125.8(52.9%) | –193.7(35.8%) | –128.1(52.6%) | –194.4(36.2%) | –132.7(52.5%) | –199.2(37.4%) | –140.5(51.4%) | –210.0(38.9%) |
| ΔEOrbc | –114.2(−114.2%) | –298.4(−298.4%) | –96.3(40.5%) | –331.2(61.3%) | –100.8(−100.8%) | –327.6(−327.6%) | –106.7(−106.7%) | –319.7(−319.7%) | –119.9(−119.9%) | –316.9(−316.9%) |
| ΔEOrb(1)d | –47.4(41.5%) | –256.5(86.0%) | –39.1(40.6%) | –288.1(87.0%) | –41.7(41.4%) | –282.2(86.1%) | –45.7(42.8%) | –272.0(85.1%) | –54.3(45.3%) | –263.6(83.2%) |
| ΔEOrb(2)d | –34.1(29.9%) | –17.3(5.8%) | –28.5(29.6%) | –19.0(5.7%) | –29.6(29.4%) | –20.2(6.2%) | –30.7(28.8%) | –21.3(6.7%) | –32.6(27.2%) | –24.3(7.7%) |
| ΔERestd | –32.7(28.6%) | –24.6(8.2%) | –28.6(29.8%) | –24.1(7.3%) | –29.5(29.3%) | –25.2(7.7%) | –30.2(28.3%) | –26.3(8.2%) | –33.0(27.5%) | –29.0(9.2%) |
| ΔEDisperc | –18.3(7.0%) | –18.3(3.7%) | –15.8(6.6%) | –15.8(2.9%) | –14.8(6.1%) | –14.8(2.8%) | –13.2(5.2%) | –13.2(2.5%) | –12.8(4.7%) | –12.8(2.4%) |
a
Fragments are Al/G15-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).