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. 2020 Jan 27;142(7):3613–3625. doi: 10.1021/jacs.9b13725

Table 2. Computed Free Energies (ΔG) for the Association of the Counteranion with the Activated Dienophile To Form the CIPs Si-1a···5a and Si-1b···5b in Solutiona.

  CIP
  RA
RB
  2a-1 2a-2 2b-1 2b-2
ΔGb,c –26.3 –24.6 –25.4 –24.6
ΔE –82.6 –79.5 –78.9 –77.3
ΔEgeo-prep 4.3 4.1 12.4 9.0
ΔEint –86.9 –83.6 –91.3 –86.3
Edisp –36.4 –33.8 –35.4 –35.5
ΔEno-disp –50.5 –49.8 –55.9 –50.8
a

The ΔG values are also decomposed using the LED scheme (eq 3). All energies are in kcal mol–1.

b

Reaction RA at 25 °C.15

c

Reaction RB at −40 °C.16