Orientadora: Profa Dra Paula Homem de Melo / Tese (doutorado) - Universidade Federal do ABC. Programa de Pós-Graduação em Ciência e Tecnologia/Química, 2015. / In this work, it is shown the study of sensitizing molecules of phthalocyanines, porphyrins
and chlorins families, with different ligands and ions complexed (Zn+2, Al+3 and Si+4),
in order to assess, by computational methods, relevant properties for photodynamic therapy
(PDT) application. In the first part of the work, was established an appropriate
methodology to study all proposed molecules quickly and accurately. So it was chosen
the Density Functional Theory and the best funcional-basis set combination found was
B3LYP/LANL2DZ for optimization anf OLYP/6-31g(d) for excited states. The solvent
effects were added by the solvation model IEFPCM, in order to represent the outside
and inside of a lipid bilayer, respectively. In the second part of this work were obtained
properties such as area, volume, dipole, frontier orbitals energy and electronic transitions
of all molucules studied in order to compare them and define which complexed ions and
ligands are able to modify these properties with focus on PDT. The third part studied
dimers formation of some of these molecules, since this formation may affect the eletronic
transitions, invalidating PDT. This study was performed with the DCACP¿s corrections
applied to BLYP functional to simulate dispersion forces, responsible for the dimers
formation. In the fourth part of this work, was simulated by molecular dynamics one
phthalocyanine inserted into a lipid bilayer and, associated with quantum mechanics, it
was possible to acess the electronic states of the molecule. These electronic states were
compared with a second method for theating electronic states along a lipid bilayer with
consists of a dielectric gradient that represents a membrane, in order to choose a more
rapid and efficient method. The last part of this study used the same dielectric gradient
to study the phosphorescence, along the lipid bilayer, showing that this method can be
employed for this kind of property.
| Identifer | oai:union.ndltd.org:IBICT/oai:BDTD:77127 |
| Date | January 2015 |
| Creators | Bettanin, Fernanda |
| Contributors | Mello, Paula Homem de, Cordeiro, Rodrigo Maghdissian, Ribeiro, Anderson Orzari, Dias, Luis Gustavo, Feliciano, Gustavo Troiano |
| Source Sets | IBICT Brazilian ETDs |
| Language | Portuguese |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/doctoralThesis |
| Format | application/pdf, 187 f. : il. |
| Source | reponame:Repositório Institucional da UFABC, instname:Universidade Federal do ABC, instacron:UFABC |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=77127&midiaext=70475, http://biblioteca.ufabc.edu.br/index.php?codigo_sophia=77127&midiaext=70476, Cover: http://biblioteca.ufabc.edu.brphp/capa.php?obra=77127 |
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