AVALIAÇÃO TEÓRICA DAS PROPRIEDADES ESPECTROSCÓPICAS DE COMPLEXOS DE ÍONS METÁLICOS COM LIGANTES BIPIRIDINA

Abstract

This work adopts a comparative data approach, analyzing the results of three previous studies published in Integra UFMS. In these studies, complexes with metal ions were investigated, with interest in various technological applications. Theoretical studies in computational chemistry are crucial in complementing and enhancing experimental studies, enabling a deeper understanding of molecular interactions and compound properties. They offer an efficient way to predict and understand the behavior of complex chemical systems, which can help guide and optimize experimental efforts, reducing costs and time. According to these concepts, theoretical studies are fundamental for determining optimized geometric structures of compounds, aiming to obtain more stable and lower-energy spatial arrangements. In the specific context of metal complexes with bipyridine ligand groups, calculations based on density functional theory (DFT) are employed to investigate the spectroscopic properties of these compounds. After obtaining the results of the theoretical calculations, it is possible to simulate the infrared (FTIR) and ultraviolet-visible (UV-vis) absorption spectra of the complexes and to analyze the electronic structure. A frontier molecular orbital diagram is generated that describes the main energy transitions. Based on the UV-vis absorption spectra of the metal-organic complexes, it is possible to determine the reactivity and stability of the compounds. Thus, it is concluded that the geometric structures of the compounds with the lowest energy were determined using the DFT/B3LYP/SDD/6-311G(d) formalism and that charge transfer possibly occurs from interactions between the metal and the ligands, as well as intra-ligand interactions.