Photocatalytic degradation of remdesivir nucleotide pro-drug using [Cu(1-methylimidazole)4(SCN)2] nanocomplex synthesized by sonochemical process: Theoretical, hirshfeld surface analysis, degradation kinetic, and thermodynamic studies.

The first ultrasonic synthesis of [Cu(L)4(SCN)2] (L = 1-methylimidazole) nanocomplex was carried out under ultrasonic irradiation, and its photocatalytic performance for the degradation of remdesivir (RS) under sunlight irradiation was comprehensively investigated for the first time in this study. The physicochemical properties of the synthesized photocatalyst were examined by Fourier-transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), diffuse reflectance spectroscopy (DRS), and thermogravimetric analysis (TGA) techniques. The band gap of the synthesized [Cu(L)4(SCN)2] nanocomplex was determined to be 2.60 eV by the diffuse reflectance spectroscopy method using Kubelka-Munk formula. The photocatalytic performance of nanocomplex was examined for the removal of remdesivir under sunlight from water for which the results indicated that an amount of 0.5 gL-1 of the [Cu(L)4(SCN)2] nanocomplex was sufficient to remove more than 96% remdesivir from its 2 mg L-1 concentration within 20 min, at pH = 6. The kinetic data showed that the photodegradation onto the [Cu(L)4(SCN)2] nanocomplex has a high correlation (0.98) with the pseudo-second-order kinetic model. The decrease in chemical oxygen demand (COD) (from 70.5 mg L-1 to 36.4 mg L-1) under optimal conditions clearly confirmed the mineralization of the RS drug. The values of ΔS° (-0.131 kJ mol-1 K-1) and ΔH° (-49.750 kJ mol-1) were negative, indicating that the adsorption process was spontaneous and more favorable in lower temperatures. Moreover, the RS structure in the open shell state and the high HOMO and LUMO gaps based on the M06/6-31 + G (d) level of theory may be a confirmation of this fact. In addition, the Hirshfeld surface analysis (HSA) of the crystal packing of the prepared complex was discussed in detail to evaluate the interactions between the crystal packings. The results of this study confirm that the [Cu(L)4(SCN)2] nanocomplex can be successfully used for the photodegradation of pharmaceutical contaminants.