Determinación de propiedades electrónicas y fotofísicas de compuestos de coordinación derivados del levofloxacino mediante química computacional
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2024-09-06
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[ES] Los antibióticos podrían ser utilizados en un futuro como tratamiento para determinados tumores. Un ejemplo es el levofloxacino, una quinolona de tercera generación protagonista de numerosos estudios por sus propiedades anti-tumorales. Se ha utilizado como ligando en compuestos de coordinación con iones metálicos para mejorar sus propiedades. El levofloxacino y sus derivados han despertado mucho interés porque presentan luminiscencia. Este Trabajo Fin de Grado se centra en el estudio de las propiedades electrónicas y fotofísicas del levofloxacino y de un compuesto de coordinación con el ion metálico Zn(II) mediante la Teoría del Funcional de la Densidad y la Teoría del Funcional de la Densidad Dependiente del Tiempo. Concretamente, se ha optimizado la geometría del estado fundamental del levofloxacino y del compuesto de coordinación, y se han calculado las energías de las transiciones electrónicas de absorción para compararlas con espectros de absorción experimentales así como orbitales moleculares implicados en dichas transiciones.
[EN] Antibiotics are used not only against bacterial infections, but they could also be used to treat some tumoursin the future. An example of this is levofloxacin, a third-generation quinolone which has been studied thoroughly because of its anti-tumoral properties. This antibiotic has been used as ligand in coordination compounds with metallic ions to improve its properties. Levofloxacin and its derivate compounds have aroused much interest due to their luminescence. Therefore, this Degree ́s Final Project is focused on studying electronic and photophysical properties of levofloxacin and a coordination compound with the metallic ion Zn(II) using Density Functional Theory and Time-Dependent Density Functional Theory. Specifically, ground state’s geometry has been optimized for levofloxacin and its coordination compound, and absorption electronic transitions’ energies have been calculated to compare them with experimental absorption spectra, as well as the molecular orbitals involved in these transitions.
[EN] Antibiotics are used not only against bacterial infections, but they could also be used to treat some tumoursin the future. An example of this is levofloxacin, a third-generation quinolone which has been studied thoroughly because of its anti-tumoral properties. This antibiotic has been used as ligand in coordination compounds with metallic ions to improve its properties. Levofloxacin and its derivate compounds have aroused much interest due to their luminescence. Therefore, this Degree ́s Final Project is focused on studying electronic and photophysical properties of levofloxacin and a coordination compound with the metallic ion Zn(II) using Density Functional Theory and Time-Dependent Density Functional Theory. Specifically, ground state’s geometry has been optimized for levofloxacin and its coordination compound, and absorption electronic transitions’ energies have been calculated to compare them with experimental absorption spectra, as well as the molecular orbitals involved in these transitions.