MOLÉCULAS MARIPOSA Y LINEALES DERIVADAS DE BENZOTIODIAZOL (BTD): ESTUDIO MECANOCUÁNTICO DE SU ESTRUCTURA CONJUGADA Y DE LAS PROPIEDADES OPTOELECTRÓNICAS.
Fecha
2020-10-22
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Jaén: Universidad de Jaén
Resumen
Hoy día se utilizan pequeñas moléculas fluorescentes con distintas propiedades fotofísicas para visualizar
diferentes procesos biológicos. Entre los compuestos más utilizados se encuentran los derivados de
benzotiodiazol (BTD) debido a que presentan numerosas ventajas frente a otros compuestos usados como
sondas fluorescentes. Además, el BTD es un núcleo deficiente en electrones que puede combinarse con unidades
dadoras o aceptoras de electrones resultando distintos compuestos con numerosas aplicaciones al formar parte
de dispositivos fotovoltaicos, OFETs o de OLEDs. La finalidad de este TFG es modelizar mediante química
computacional una serie de moléculas conjugadas que contienen BTD unido a grupos alquino con estructura D-AD
y D-A-A (D=dador, A=aceptor de electrones) con forma lineal o de mariposa, con el fin de realizar un estudio
sistemático de sus propiedades electrónicas y fotofísicas y establecer relaciones estructura-propiedades, lo que
es de gran interés en el diseño de nuevos compuestos y su aplicación en dispositivos electrónicos.
Today, small molecules with different photophysical properties, such as fluorescence, are used to visualize different biological processes. The compounds most commonly used for these purposes are benzothiazol derivatives (BTDs) because they have many advantages over others. In addition, the BTD is a nucleus deficient in electrons that can be combined with electron giving or accepting units resulting in different compounds with numerous applications forming part of photovoltaic devices, OFETs or in OLEDs. The purpose of this Final Year Project work is to model by means of computational chemistry a series of conjugated molecules containing BTD attached to alkine groups with structure D-A-D and D-A-A (D=dador, A=electron acceptor) with linear or butterfly shape, in order to carry out a systematic study of their electronic and photophysical properties and to establish structure-property relationships, which is of great interest for the design of new compounds and their application in electronic devices.
Today, small molecules with different photophysical properties, such as fluorescence, are used to visualize different biological processes. The compounds most commonly used for these purposes are benzothiazol derivatives (BTDs) because they have many advantages over others. In addition, the BTD is a nucleus deficient in electrons that can be combined with electron giving or accepting units resulting in different compounds with numerous applications forming part of photovoltaic devices, OFETs or in OLEDs. The purpose of this Final Year Project work is to model by means of computational chemistry a series of conjugated molecules containing BTD attached to alkine groups with structure D-A-D and D-A-A (D=dador, A=electron acceptor) with linear or butterfly shape, in order to carry out a systematic study of their electronic and photophysical properties and to establish structure-property relationships, which is of great interest for the design of new compounds and their application in electronic devices.