Mestrado em Química - PPGQ

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Navegando Mestrado em Química - PPGQ por Assunto "Abordagem DFT"

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    Estudo teórico, síntese e caracterização de novos ligantes imínicos coordenados a metais de transição como possíveis constituintes para dispositivos eletrônicos
    (Universidade Federal de Goiás, 2020-07-31) Kunizaki, Fernanda Cristina da Costa; Romualdo, Lincoln Lucilio; https://orcid.org/0000-0003-0925-1335; http://lattes.cnpq.br/4703139616158480; Romualdo, Lincoln Lucilio; Gurgel, Maria Fernanda do Carmo; Patrocínio, Antônio Otávio de Toledo
    Nonlinear optics, which is dedicated to the study of the interaction of light with matter, has driven, over the past few years, the search for materials that present the generation of the second harmonic, a phenomenon known as hyperpolarisability. There are some molecular characteristics that can increase the non-linear optical response of the compounds, such as: -conjugated system, dipole moment, planar structure, etc. One way to achieve the necessary properties in a new compound, optimizing experimental procedures, is the use of computational calculations, which help the structural optimization of the compound and quantify values for non-linear optical responses. Starting from the DFT, using the functional CAM-B3LYP and the bases 6-311+G and LANL2DZ, the imine ligands were optimized, with substituting donor and acceptor groups of electronic density. With the intention of evaluating the performance of coordination compounds, metal ions from the first and second series of transition have been proposed using the iminic ligands already optimized. Among the compounds that were optimized, it with the highest non-linear optical response was the one with the Mn2+ ion. The manganese complex showed a hyperpolarizability value of 1.73x10-26 e.s.u. Based on the computational study, a synthetic route for the ligands and complex was established, reaching yellow solids with melting point above 212 °C to complex. FTIR and UV/Vis characterizations were compared to theoretical data. In the FTIR, the disappearance of N-H (3400 cm-1) absorptions, characteristic of amines and the formation of iminic ligands by the formation of the C=N bond (1635 cm-1), disappeared. Based on the theoretical results and the success in the synthesis of the target compound, it may be a candidate for experimental studies in the area of non-linear optics.