Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes

• Autor(a) principal: Rodrigues, Nailton Martins
• Data de Publicação: 2013
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Repositório Institucional da UFS
• Texto Completo: https://ri.ufs.br/handle/riufs/6106
• topic: Química quântica; Simulação (Computadores); Luminescência; Redes metal-orgânicas; Carreadores de fármacos; Computer simulation; Quantum chemistry; CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA

Releases on literature involving MOFs (Metal Organic Framework), has undergone significant growth on last years, Although applications using theoretical methods with these structures are still scant. The present work initially evaluated the predictive ability of the MOFs structures in the solid phase through the semiempirical AM1, PM3 and PM6 methods. We considered 82 different coordination networks composed of 26 different metal centers, drawn from articles published in the last five years. With relation to MOFs formed by metals (Al, Zn, Hg, Pb, Ba, Mn, Fe, Co, Ni, Cu, Y, Ag, Cd, Sr, Ga, Mg) the results suggest that the PM6 method is the most accurate results in close agreement with the respective experimental structures. Regarding MOFs that consist of trivalent lanthanide ions, our results suggest that the use of Sparkle/PM3 model premises the solid phase calculation of MOFs of various types with high accuracy. The use of semiempirical method is justified by the fact that MOFs are structures whose unit cell usually has more than 100 atoms, which makes the method the most ideal for their application in this study. As is known the use of semiempirical methods shows good results and requires a littler computational cost when compared with DFT (Density Functional Theory) and HF (Hartree-Fock) methodologies. Based on these results, it was found that the Sparkle/PM6 semiempirical method is the most suitable for studying the chemical interactions between the drug Doxorubicin and ZIF-8 MOF, when this one is used as Doxorubicin carrier. The teoric results suggest that occurs adsorption of the drug with the surface of ZIF-8 and docking study provided five different interactions by adsorption. The studies comparing different Sparkle models considering calculations at solid phase and vacuum indicated the solid phase calculation as the most appropriate for this type of study, and the Sparkle/PM3 method stood out as the most efficient for this purpose. The simulation of the structure with variation in temperature resulted in convincing luminescence data with those obtained experimentally. The MOF named EuMell1, was the used in these studies