DFT Study of the Interaction Energy Between Thioglycoluril Clip and Phenol Derivatives

GRAPHICAL ABSTRACT

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, 1_OH-XH). The theoretical calculations on TGL, phenol derivatives, and 1_OH-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 1_OH-XH. Those parameters were compared to glycoluril, GL molecule (host–guest complex, 2_OH-OH).

Keywords:

• Interaction energy calculations
• thioglycoluril clip
• phenol derivatives
• DFT calculations

Additional information

Funding

We gratefully acknowledge Miyaneh Branch, Islamic Azad University for financial support of this research work.