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Item Estudo das propriedades de estados excitados de porfirinas: formação de estados tripletos e oxigênio singlete(Universidade Federal de Goiás, 2023-08-22) França, Andrew Gabriel Boaventura; Gonçalves, Pablo José; Gonçalves, Pablo José; Souza, Márcio Adriano Rodrigues; Marquezin, Cássia AlessandraPhotophysics has been gaining more and more importance, both in the academic area and in the technological area. In particular, we highlight its importance in Photomedicine, where photophysical controls are fundamental to explain Photodynamic Therapy, a new therapeutic modality used for the treatment of microorganisms and even tumors. This therapy employs the use of a photosensitizing compound, which in its excited state after absorption of visible light, produces reactive oxygen species that can lead to cell death of specific targets. In this course conclusion work, a study of the dynamics of excited states of organic signals, the main characteristics of excited states of porphyrins and a brief review of the experimental techniques involved for the proper characterization of a photosensitizer compound were carried out.Experimentally, the efficiency of triplet state formation was obtained, analyzing the effects of the concentration of photosensitizers and the concentration of oxygens on the phosphorescence emission of singlet oxygen, one of the main reactive oxygen species involved in the photodynamic action. It was also verified the importance of adjusting the absorption of the sample under study to 0.2 and a time of 20 to 30 minutes of bubbling oxygen for saturation of the solution.Item Hiperpolarizabilidades das moléculas Li-H3C4N2 · · ·Na2 e Li-H3C4N2 · · ·Ca: comparação entre resultados baseados em teoria do funcional da densidade e coupled cluster(Universidade Federal de Goiás, 2023-08-22) Costa, João Victor de Brito; Castro, Marcos Antônio de; Castro, Marcos Antônio de; Fonseca, Tertius Lima da; Osório, Francisco Aparecido PintoElectrides and alkalides are materials with diffuse electrons, consequently presenting applications in several areas os physics. In this work, We present result in calculations of first and second hyperpolarizabilities of the lithium salt electride (Li-H3C4N2· · · Na2) and the calcium-doped lithium salt of pyridazine (Li-H3C4N2· · · Ca). The calculations intend to analyze wheter the density functional theory (DFT) returns good results, so we compared it to the CCSD method. The results obtained using DFT appear to be insufficient when it comes to calculate hyperpolarizabilities of molecules with diffuse electrons.