Conformational equilibria and cyclodextrin inclusion complexes. Computational study by force field calculations (MM3(92))

The effect of cyclodextrin (α-, β-, and γ-CD) inclusion complex formation on the conformational equilibria of simple aliphatic and alicyclic hydrocarbons (C4H10,C5H12, C6H12, and C7H14) was studied by means of empirical force field calculations applying the MM3 force field. Conformational equilibria were slightly modified in most of the cases studied, but no theoretical evidence for the experimental determination of such changes was obtained. The generally accepted assumption of complexing the most stable conformer is supported by computations.