Abstract
Theoretical calculations were carried out to determine the interaction energy between a thioglycoluril, TGL, as a host molecular clip, and phenol derivatives as the guest molecules (host–guest complex, 1OH-XH). The theoretical calculations on TGL, phenol derivatives, and 1OH-XH (X = O, NH, and COO) were performed, using a hybrid functional closed-shell RB3LYP and the 6-31G* basis set, employing Gaussian 03. The energetic and geometric parameters, especially the bond lengths, were investigated for TGL, phenol derivatives and 1OH-XH. Those parameters were compared to glycoluril, GL molecule (host–guest complex, 2OH-OH).