Experimental and DFT data of p-chlorocalix[4]arene as drugs receptor

The data in this article provide information on spectroscopic and theoretical data for p-chlorocalix[4]arene when combined with selected drugs, such as paracetamol, ibuprofen, and cetirizine. The present spectroscopic data are generated from Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance ((1)H NMR and (13)C NMR), and Ultraviolet-Visible spectroscopy (UV-Vis) as the key tools for molecular characterization. The measurement of the optimization energy, interaction energy, and the band gap energy between the molecules was calculated by Gaussian 09 software. It is interesting to note that of the three titled drugs identified, p-chlorocalix[4]arene showed the highest interaction energy with paracetamol, followed by ibuprofen and cetirizine.