Propiedades químicas y reactividad de moléculas presentes en el medio interestelar aplicando técnicas de modelización molecular
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2023-07-04
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Jaén: Universidad de Jaén
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En este estudio se han examinado cuatro moléculas: pireno y tres de sus derivados nitrogenados (2-azapireno, 1-azapireno y 4-azapireno), utilizando modelos teóricos de química computacional. Para ello, se han utilizado los programas Gaussian 16W y GaussView, aplicando DFT junto con tres funcionales diferentes (B3LYP, M06-2X y WB97X-D) y dos bases (6-31G* y 6-311G*) para cada uno de los funcionales mencionados.
Las estructuras se han optimizado, lo que ha permitido obtener datos estructurales y moleculares como longitudes de enlace, polarizabilidad, momento dipolar, etc. Además, se ha realizado un estudio electrónico adicional usando el método NBO, que revela la estructura de la molécula. Finalmente, para facilitar su identificación, se han examinado sus espectros IR teóricos.
In this study, four molecules, pyrene and three of its nitrogen derivatives, 2-azapyrene, 1-azapyrene and 4-azapyrene, have been studied using theoretical models of computational chemistry. The programmes Gaussian 16W and Gaussview were used, applying DFT together with 3 different functionals (B3LYP, M06-2X y WB97X-D) and two bases (6-31G* y 6-311G*) for each of the mentioned functionals. The structures were optimised to obtain structural and molecular data such as bond lengths, polarisability, dipole moment, ... An additional structural study was carried out using the NBO method, which revealed the structure of the molecule. Finally, their theoretical IR spectra were studied to facilitate their identification.
In this study, four molecules, pyrene and three of its nitrogen derivatives, 2-azapyrene, 1-azapyrene and 4-azapyrene, have been studied using theoretical models of computational chemistry. The programmes Gaussian 16W and Gaussview were used, applying DFT together with 3 different functionals (B3LYP, M06-2X y WB97X-D) and two bases (6-31G* y 6-311G*) for each of the mentioned functionals. The structures were optimised to obtain structural and molecular data such as bond lengths, polarisability, dipole moment, ... An additional structural study was carried out using the NBO method, which revealed the structure of the molecule. Finally, their theoretical IR spectra were studied to facilitate their identification.