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] Se ha estudiado cómo a partir de la molécula del naftaleno podemos obtener antraceno o fenantreno, dependiendo del sitio reactivo por el cual ataque el radical vinilacetileno y observando cuáles de las dos estructuras es la más estable. Los cálculos se han realizado con los programas Gaussian 16W y GaussView 6.0, mediante cálculos químico-cuánticos dentro de una teoría denominada Teoría del Funcional de la Densidad (DFT), a nivel ωB97X-D / 6-311G**. A partir de ahí podemos comparar la termodinámica de las reacciones químicas implicadas, a una presión de 1 atm y una temperatura de 298 K.
[EN] It has been studied how from the naphthalene molecule we can obtain anthracene or phenanthrene, depending on the reactive site through which the vinylacetylene radical attacks and revealing which of the two structures is the most stable. The calculations have been carried out with Gaussian 16W and GaussView 6.0 software, using quantum chemical calculations within a theory called Density Functional Theory (DFT), at the ωB97X-D / 6-311G** level. From there we can compare the thermodynamics of the chemical reactions involved, at a pressure of 1 atm and a temperature of 298 K.
[EN] It has been studied how from the naphthalene molecule we can obtain anthracene or phenanthrene, depending on the reactive site through which the vinylacetylene radical attacks and revealing which of the two structures is the most stable. The calculations have been carried out with Gaussian 16W and GaussView 6.0 software, using quantum chemical calculations within a theory called Density Functional Theory (DFT), at the ωB97X-D / 6-311G** level. From there we can compare the thermodynamics of the chemical reactions involved, at a pressure of 1 atm and a temperature of 298 K.