Propiedades químicas y reactividad de moléculas presentes en el medio interestelar aplicando técnicas de modelización molecular
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2024-09-06
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[ES] Los hidrocarburos aromáticos policíclicos (PAHs) son moléculas que emiten hasta un quinto de la emisión infrarroja de la Vía Láctea y son el principal repositorio de carbono del medio interestelar. Por lo tanto, es necesario el estudio de estas moléculas y sus mecanismos de formación para alcanzar la total comprensión del medio interestelar.
Este trabajo fin de grado, recoge una breve revisión teórica de la estructura del medio interestelar, así como de los PAHs, sus principales mecanismos de formación y la química computacional. Del mismo modo, se propone el mecanismo de formación HACA para obtener las moléculas de acenaftileno, antraceno y fenantreno. Una vez realizado el mecanismo, se han modelado con el software Gaussian16W las moléculas propuestas, optimizando las estructuras. Posteriormente, se ha realizado el cálculo y análisis de las propiedades termoquímicas de todas las reacciones propuestas a partir de los datos obtenidos de Gaussian16W.
[EN] Polycyclic aromatic hydrocarbons (PAHs) are molecules that emit up to one-fifth of the Milky Way's infrared emission and the main carbon repository of the interstellar medium. Therefore, the study of these molecules and their formation mechanisms is necessary to achieve a full understanding of the interstellar medium. This final degree project includes a brief theoretical review of the structure of the interstellar medium, as well as PAHs, their main formation mechanisms and computational chemistry. In the same way, the HACA formation mechanism is proposed to obtain the molecules of acenaphthylene, anthracene and phenanthrene. Once the mechanism has been carried out, the proposed molecules have been modelled with Gaussian16W software, optimising the structures. Subsequently, the calculation and analysis of the thermochemical properties of all the proposed reactions has been carried out from the data obtained from Gaussian16W.
[EN] Polycyclic aromatic hydrocarbons (PAHs) are molecules that emit up to one-fifth of the Milky Way's infrared emission and the main carbon repository of the interstellar medium. Therefore, the study of these molecules and their formation mechanisms is necessary to achieve a full understanding of the interstellar medium. This final degree project includes a brief theoretical review of the structure of the interstellar medium, as well as PAHs, their main formation mechanisms and computational chemistry. In the same way, the HACA formation mechanism is proposed to obtain the molecules of acenaphthylene, anthracene and phenanthrene. Once the mechanism has been carried out, the proposed molecules have been modelled with Gaussian16W software, optimising the structures. Subsequently, the calculation and analysis of the thermochemical properties of all the proposed reactions has been carried out from the data obtained from Gaussian16W.