Determinación de propiedades electrónicas y fotofísicas de BODIPYs mediante química computacional
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2024-09-10
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[ES] Los rotores moleculares son un tipo de fluoróforos en los que la emisión fluorescente depende de la viscosidad del medio lo que permite obtener información de dicha propiedad a escala microscópica. En la actualidad, los compuestos con grupos rotores que contienen un grupo boro-dipirrometeno (BODIPY) son las sondas de viscosidad más prometedoras. Hay un creciente interés en el desarrollo y aplicaciones de BODIPYs debido a sus propiedades como sistemas fotoactivos, alta versatilidad química, sus coeficientes de extinción molar y altos rendimientos cuánticos. Estas características generan aplicaciones avanzadas en el campo de la detección fluorescente, la bioimagen y la fotónica. En este TFG, se ha realizado un estudio mediante Química Computacional de ocho compuestos diseñados al modificar la estructura molecular de un BODIPY inicial mediante la introducción de diferentes sustituyentes laterales con el fin de analizar el efecto en la geometría molecular y las propiedades electrónicas y fotofísicas.
[EN] Molecular rotors are a type of fluorophore in which the fluorescent emission is viscosity-dependent, allowing information on this property to be obtained on a microscopic scale. At present, compounds with rotor groups containing a borodipyrromethene group (BODIPY) are the most promising viscosity probes. There is a growing interest in the development and applications of BODIPYs due to their properties as photoactive systems, their high chemical versatility, their molar extinction coefficients, and their high quantum yields. These characteristics generate advanced applications in the field of fluorescence detection, bioimaging and photonics. In this TFG, a computational chemistry study of eight compounds designed by modifying the molecular structure of an initial BODIPY through the introduction of different side substituents has been carried out in order to analyze the effect on the molecular geometry and the electronic and photophysical properties.
[EN] Molecular rotors are a type of fluorophore in which the fluorescent emission is viscosity-dependent, allowing information on this property to be obtained on a microscopic scale. At present, compounds with rotor groups containing a borodipyrromethene group (BODIPY) are the most promising viscosity probes. There is a growing interest in the development and applications of BODIPYs due to their properties as photoactive systems, their high chemical versatility, their molar extinction coefficients, and their high quantum yields. These characteristics generate advanced applications in the field of fluorescence detection, bioimaging and photonics. In this TFG, a computational chemistry study of eight compounds designed by modifying the molecular structure of an initial BODIPY through the introduction of different side substituents has been carried out in order to analyze the effect on the molecular geometry and the electronic and photophysical properties.