Table 1 Thermodynamic properties of permethylated β-CD–protonated L-Lys complexes in gas phase ((I)–(III)) and in solution ((A), (B), (C)).

From: Unveiling host–guest–solvent interactions in solution by identifying highly unstable host–guest configurations in thermal non-equilibrium gas phase

 

Gas phase

In solution

(I)

(II)

(III)

(A)

(B)

(C)

Ea

− 5597.93965

− 5597.98887

− 5597.98501

− 6819.34126f

− 6821.02509g

− 6819.33577f

− 6821.02012g

− 6819.32416f

− 6821.01128g

ΔEb

30.9

0

2.4

0

3.4f

3.1g

10.7f

8.7g

B. E

− 27.7

− 78.6

− 76.0

–

–

–

Gd

− 5597.76249

− 5597.81018

− 5597.80576

− 6818.79107f

− 6818.78672f

− 6818.77524f

ΔG298Ke

29.9

0

2.8

0

2.7f

9.9f

  1. aElectronic energy in Hartree, wB97X-D/6-311G**.
  2. bRelative electronic energy in kcal/mol, wB97X-D/6-311G**.
  3. cGas phase binding energy (Hcomplex–Hhost–Hguest) in kcal/mol.
  4. dGibbs free energy at 298 K in Hartree.
  5. eRelative Gibbs free energy in kcal/mol.
  6. fwB97X-D/6-31G**; gwB97X-D/6-311G** //wB97X-D/6-31G**.
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