Table 1. Heats of Formation (ΔH°f) at 298.15 K for Al:N Complexes and Al:O Complexes Computed at the G4 and G4(MP2) Levels of Theory.
monomer |
bis complex |
|||
---|---|---|---|---|
G4 | G4(MP2) | G4 | G4(MP2) | |
ligand | ΔH°f,298.15 (kcal/mol) | ΔH°f,298.15 (kcal/mol) | ΔH°f,298.15 (kcal/mol) | ΔH°f,298.15 (kcal/mol) |
Al:N Complexes | ||||
NH3 | −7.6 | −6.1 | −28.5 | −26.6 |
NH2Me | −5.8 | −4.0 | −24.5 | −21.9 |
NHMe2 | −7.0 | −4.9 | −26.7 | −23.7 |
NMe3 | −10.2 | −7.9 | −33.3 | −29.8 |
NH2Et | −13.0 | −11.1 | −36.4 | −33.9 |
NHEt2 | −19.2 | −17.1 | —a | −46.3 |
NEt3 | −20.6 | −18.1 | —a | −49.8 |
pyridine | 32.4 | 33.7 | 53.3 | 54.4 |
pyrazine | 51.2 | 52.8 | 87.2 | 89.1 |
TEDA | 17.6 | 20.3 | —a | 26.7 |
quinuclidine | −6.9 | −4.6 | —a | −21.9 |
Al:O Complexes | ||||
OH2 | −45.7 | −44.4 | −111.1 | −109.4 |
OHMe | −40.5 | −38.7 | −98.7 | −96.0 |
OMe2 | −38.2 | −36.1 | −93.4 | −90.2 |
OHEt | −49.1 | −47.2 | −115.0 | −112.2 |
OEt2 | −53.7 | −51.4 | −112.4 | −118.8 |
OMeEt | −45.8 | −43.6 | −106.8 | −103.5 |
dioxane | −70.4 | −67.8 | −158.3 | −154.1 |
THF | −40.0 | −37.9 | −94.8 | −91.5 |
Computation was not feasible.