The interaction energies between glycoluril clip and thiophenol derivatives using density functional theory calculations

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 ΔE_T(1) was in the following order: 1_{m−SH−COOH} (14.6) > 1_m−OH−OH (13.2) > 1_m−SH–OH (10.6) > 1_o–OH–OH (9.9) > 1_m–SH–NH2 (8.2) > 1_m–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 1_m–SH–XH

GRAPHICAL ABSTRACT

Keywords:

• interaction energies
• glycoluril clip
• thiophenol derivatives
• density functional theory

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.