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. Author manuscript; available in PMC: 2014 Apr 11.
Published in final edited form as: Curr Org Chem. 2010 Oct 1;14(16):1678–1697. doi: 10.2174/138527210792927717

Table 3.

Conformational analysis of (2R,3S)-3 in the gas phase and in methanol solution

Species in gas phase in methanol
Δ Ea PE%b Δ E′c PE′%d Δ Ge PG%f Δ Esg PEs%h
3a1 0.41 10.0 0.39 7.8 1.30 3.2 2.86 0.3
3a2 0.00 19.8 0.02 14.7 1.07 4.7 2.44 0.5
3a3 0.67 6.4 0.51 6.4 0.88 6.5 3.85 0.1
3a4 0.11 16.6 0.00 15.2 0.63 9.9 2.87 0.2
3a5 0.53 8.2 0.23 10.2 0.78 7. 7 0.16 23.4
3a6 0.64 6.7 0.32 8. 9 0.39 14.7 0.00 30.8
3a7 0.43 9.6 0.15 11.8 0.00 28.6 1.29 3.5
3a8 0.37 10.5 0.08 13.3 0.25 18.7 0.42 15.2
3b1 2.84 0.2 3.06 0.1 4.15 0.0 4.84 0.0
3b2 5.12 0.0 5.17 0.0 5.77 0.0 8.42 0.0
3b3 2.52 0.3 2.71 0.2 3.34 0.1 6.42 0.0
3b4 4.85 0.0 5.04 0.0 6.11 0.0 6.99 0.0
3b5 0.31 11.7 0.16 11.5 0.93 5.9 0.10 26.1
a

Relative energy, relative energy with ZPE, and relative Gibbs free energy, respectively (kcal/mol).

b

Conformational distribution calculated by using the respective parameters above at the B3LYP/6-31G* level in the gas phase.

c

Relative energy, relative energy with ZPE, and relative Gibbs free energy, respectively (kcal/mol).

d

Conformational distribution calculated by using the respective parameters above at the B3LYP/6-31G* level in the gas phase.

e

Relative energy, relative energy with ZPE, and relative Gibbs free energy, respectively (kcal/mol).

f

Conformational distribution calculated by using the respective parameters above at the B3LYP/6-31G* level in the gas phase.

g

Relative energy (kcal/mol) and conformational distribution at the B3LYP-SCRF/6-31G*//B3LYP/6-31G* level with COSMO model in methanol solution, respectively.

h

Relative energy (kcal/mol) and conformational distribution at the B3LYP-SCRF/6-31G*//B3LYP/6-31G* level with COSMO model in methanol solution, respectively.