Crystal Structure, Spectroscopic Investigation (FT-IR, NMR, and UV-Vis), DFT Calculations, and In Vitro Antioxidant, Α-Glucosidase, and Α-Amylase Inhibitor Activity Determination of the Ethyl 1H-Imidazole Molecule and Its New Synthesized Silver Perchlorate Complex

Abstract

In this study, spectroscopic characterizations (FT-IR, UV-Vis, and NMR) of the ethyl 1H-imidazole-1-carboxylate (EIMC) ligand and the new synthesized [Ag(EIMC)2]ClO4 complex were performed. Also, the electronic, optical, and biological activity properties of these compounds were investigated. First of all, the EIMC ligand and [Ag (EIMC)2]ClO4 complex were optimized by using suitable basis sets. The theoretical equivalent values of the data in the experimental FT-IR spectrum were calculated for the optimized structures, and it was determined that the theoretical values were in agreement with the experimental results. The spectroscopic characterization stage was completed by recording NMR and UV-Vis spectra and performing theoretical calculations. The energy gap value between the HOMO and LUMO orbitals was found to be 5.66 and 5.08 eV for the free ligand and the synthesized Ag (I) complex. The molecular electrostatic potential maps, electron localization function (ELF) and localized orbital locator (LOL) maps, atomic polar tensor (APT), Hirshfeld, and natural bond orbital (NBO) charge analyses, and Fukui functions were calculated for the gas phase. Experimental results regarding antioxidant and antidiabetic activity showed that especially the ligand had the highest radical scavenging (DPPH center dot IC50 = 103.36 mu g/mL) and the complex had the highest alpha-glucosidase (IC50 = 156.12 mu g/mL) enzyme inhibition.