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. 2011 Mar 30;115(15):7778–7786. doi: 10.1021/jp112258s

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
a

Computation was not feasible.