Spectroscopic and Computational Studies on Some Nutraceutical Compounds and Surfactants

This Thesis aimed to analyze and characterize some nutraceutical compounds and surfactants: the latter can be used to assemble solid lipid nanoparticles (SLNs) and nanostructured lipid carriers (NLCs) to encapsulate the former. The study of the properties of the nutraceutical compounds in different environments coupled with the spectroscopic characterization of the surfactants can provide information useful to achieve more efficient nanoformulations. The main focus was on Quercetin and Ubidecarenone, two nutraceutical molecules that were thoroughly investigated using different spectroscopic methods such as Fourier-Transform Infrared (FTIR) spectroscopy (both in transmission and Attenuated Total Reflectance mode), Ultraviolet-Visible (UV-Vis) spectroscopy, Raman spectroscopy, and Nuclear Magnetic Resonance (NMR) spectroscopy. These experimental investigations were coupled with the results obtained by molecular dynamics (MD) simulations and ab initio calculations to model the spectroscopic properties of these compounds in different organic solvents. Furthermore, the melting points of these molecules were characterized by combining their FTIR spectra collected at different temperatures with Differential Scanning Calorimetry (DSC) measurements. As for surfactants, this Thesis focused on Compritol 888 ATO, Soy Lecithin, and Pluronic F127 which were investigated by using FTIR spectroscopy and the DSC technique.