Propriedades ópticas não lineares de um novo derivado de quinolinona
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2022-09-23
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Universidade Federal de Goiás
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In this work we have studied the linear and nonlinear optical properties of a quinolinone derivative4(1H)-quinolinone-(E)-4-bromobenzylidene-4-chlorophenyl-phenylsulfonyl (QBCP) with formula C28H19BrClNO3S. The theoretical calculations of the electrical properties of the QBCP crystal were performed at the Density Functional Theory (DFT) level with the CAM-B3LYP functional and the 6-311++G (d,p) basis function, both in the static and dynamic regime. To better understand the optical properties of the QBCP molecule, we obtained the HOMO-LUMO boundary orbitals and through their energies we calculated the global reactivity parameters such as the gap energy, the ionization energy, the electronic affinity, the global hardness, among others. We also calculated using the TD-DFT theory the absorption and emission spectrum in the ultraviolet (UV-Vis) of QBCP, making it possible to calculate the Stokes shift, we also studied the absorption spectrum in the infrared (IR) of the QBCP molecule. And the intermolecular interactions of QBCP were studied through the Hirshfeld Surface analysis. The results obtained for the optical properties of the QBCP molecule were very good when compared with the results obtained for other organic crystals, suggesting that it can be studied as a possible nonlinear optical material.
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VINHAL, R. S. Propriedades ópticas não lineares de um novo derivado de quinolinona. 2022. 93 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2022.