Abstract
Theoretical calculations were performed to determine the interaction energy between a glycoluril (GL) molecular clip and hydroxybenzenes (HBs) and aminobenzenes (ABs). The theoretical calculations on the GL and its interactions were carried out using the hybrid functional closed-shell RB3LYP and the 6–31G* basis set, employing gaussian 03. The stability in energy of the guest inside the GL, ΔET(1), was in the following order: m-DHB-GL >o-DHB-GL >m-THB-GL >m-DAB-GL >o-THB-GL. The geometric parameters, in particular the bond lengths are discussed for the host molecule GL and guest molecules DHB and DAB and their parameters are compared with the host–guest molecules DHB-GL and DAB-GL, respectively.
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