Caracterização da Vitex Gardneriana Schauer através da espectroscopia UV-Visível e TDDFT.

Abstract

Recently, several studies have been made using UV-Visible spectroscopy (UV-Vis) for the characterization of molecules in organic compounds. The Vitex Gardneriana Schaer, popularly known as Jaramataia, is a tree that could be founded in a countryside city of Brazil and it is considered a medicinal plant. However, despite the researches already made about Jaramataia, founded in literature, there are no UV-Vis spectroscopy data, until now, for these sample. In this work, were performed the characterization of the Vitex Gardneriana Schauer leaf be UV-Vis spectroscopy and calculations with Time Dependent Density Functional Theory (TDDFT), aiming to identify and to describe the main molecules existing. Thereunto, were utilized simple extraction techniques by dilution in solvents like water and ethanol. Furthermore, the samples obtained by these extraction methods, were characterized by UV-Vis spectroscopy. The UV-Vis spectrum results in absorption bands, which indicates what molecular groups could be presents in the sample. The TDDFT is capable to simulate computationally the molecular UV-Vis spectrum when calculating the energies and electronic transitions using a time dependent density functional. Thus, comparing the experimental results with literature data, theoretical references and simulations performed, it was possible to identify, by simple extraction methods and UV-Vis spectroscopy, a group of molecules that shows activities in the UV-Vis spectrum. The results shows that is possible obtain bio-functional molecules by simple extraction methods and characterize them by UV-Vis spectroscopy and theoretical calculation using TDDFT. In comparison with more expensive extraction methods like, High Performance Liquid Chromatography (HLPC) and Nuclear Magnetic Resonance (NMR), the UV-Vis spectroscopy allied with TDDFT calculations presented a good performance in the characterization of the existing molecules.