2.2. Population analysis
We followed two approaches for population analysis starting
with the purely computational one. The three conformers differed
in free energies depending on which level of theory and which
solvent was used for modelling. Different levels of theory and two
solvents (ethanol and chloroform) were used for frequency calculations
and the free energy values are presented in Table 2. Using
the Boltzmann equation we calculated the populations for the three
conformers (Table 3)