Abstract
In this work, theoretical calculations were carried out to determine the interaction energy between a molecular clip based on glycoluril (GL) and thiophenol derivatives. The theoretical calculations were performed on GL and its interactions with thiophenols by using a hybrid functional closed-shell RB3LYP and the 6–31G* basis set, employing Gaussian 03. The stability in energy (kcal/mol) of the guest molecules inside the host molecule GL ΔET(1) was in the following order: 1m−SH−COOH (14.6) > 1m−OH−OH (13.2) > 1m−SH–OH (10.6) > 1o–OH–OH (9.9) > 1m–SH–NH2 (8.2) > 1m–SH–SH (7.0). The geometric parameters especially bond lengths were discussed for the host molecule GL and guest molecules whose parameters were compared with the host–guest molecule 1m–SH–XH
GRAPHICAL ABSTRACT
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Disclosure statement
No potential conflict of interest was reported by the authors.
Funding
We gratefully acknowledged from Miyaneh Branch, Islamic Azad University for financial support of this research work.