Abstract
Molecular dynamics calculation was performed in order to obtain structural information about the complexes of a macrotricyclic receptor (1), which has crown ether and cyclophane subunits as binding sites, with organic substrates, ω-(phenylalkyl)ammonium picrates (2; the methylene number, n=4, 5, 7), taking account of solvent effect. The resulting equilibrium structures were in good agreement with experimental data; among the three complexes, the complex of 1 with 2 (n=5) gave the largest stability constant. Furthermore, the quantitative evaluation of the difference in Gibbs free energy between two complexes, calculated by the perturbation method, was also consistent with the experimental data.
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