Caracterización teórico-experimental de compuestos de coordinación d6 Y d10 con ligantes tipo base de Schiff
Cargando...
Archivos
Fecha
2020
Autores
Profesor/a Guía
Facultad/escuela
Idioma
es
Título de la revista
ISSN de la revista
Título del volumen
Editor
Universidad Andrés Bello
Nombre de Curso
Licencia CC
Licencia CC
Resumen
Durante los últimos años, se ha desarrollado un gran interés en la química de coordinación de metales de
transición, especialmente en aquellos pertenecientes al primer período con ligantes de tipo base de Schiff
debido a las múltiples propiedades que presentan estos compuestos. Esto último es lo que hace interesante,
desde el punto de vista teórico, realizar un estudio mecano-cuántico de estos complejos para luego analizar
e interpretar sus comportamientos ópticos y electrónicos, y cómo se generan propiedades catalíticas,
luminiscentes, anticancerígenas, etc.
Los compuestos de coordinación a estudiar en este proyecto de Investigación son [Co(HL1
)2] NO3·H2O·THF
y Na2[Zn(L2
)2] (H2O)2·(EtOH)2.
Para realizar el estudio teórico de estos complejos, se utilizó el método DFT (Density Functional Theory)
debido a que lo reportado por literatuta es una herramienta computacional eficiente, económica y considera
la correlación electrónica de la molécula (a diferencia del método Hartree-Fock), lo que nos permite llevar
a cabo los cálculos mecano-cuánticos necesarios. Además, se implementó por primera vez en dos complejos
con distintos centros metálicos de transición, el método KID (Koopmans in DFT) donde a través del valor
del índice de desviación del Teorema de Koopmans (JHLS), se concluyó que la funcional más adecuada a
utilizar para estos cálculos es la CAM-B3LYP, permitiendo que la elección de la funcional fuese más
práctico y eficiente.
Dentro de los objetivos propuestos se encuentra: caracterizar de forma experimental y computacionalmente,
estos dos compuestos de coordinación en base a cationes de transición y base de Schiff. Una vez logrado
esto, se procedió a elucidar las estructuras de los compuestos obtenidas por medio de la técnica de difracción
de rayos-X, determinar descriptores de reactividad como lo son: potencial de Ionización, dureza molecular,
funciones de Fukui y Potencial electroestático molecular. Finalmente se elaboró un espectro UV-Vis por
medio del programa Chemissian, lo que nos permite deducir si las transiciones son de tipo ligante-metal o
metal-metal, etc; y hacer una comparación con el espectro de [Co(HL1
)2]NO3·H2O·THF obtenido
experimentalmente.
During the last years, a great interest in the coordination chemistry of transition metals has developed, especially in those belonging to the first period with Schiff base type binders due to the multiple properties that these compounds present. It is the latter that makes it interesting, from a theoretical point of view, to carry out a mechano-quantum study of these complexes in order to later analyse and interpret their optical and electronic behaviour, and how they generate catalytic, luminescent, anti-cancer properties, etc. The coordination compounds to be studied in this research project are [Co(HL1 )2]NO3·H2O·THF and Na2[Zn(L2 )2](H2O)2·(EtOH)2. To carry out the theoretical study of these complexes, the DFT (Density Functional Theory) method was used because what is reported by Literatuta is an efficient, economical computational tool and considers the electronic correlation of the molecule (unlike the Hartree-Fock method), which allows us to carry out the necessary mechano-quantum calculations. In addition, it was implemented for the first time in two complexes with different metallic transition centres, the KID method (Koopmans in DFT) where through the value of the index of deviation of the Koopmans' Theorem (JHLS), it was concluded that the most suitable functional to use for these calculations is the CAM-B3LYP, allowing the choice of the functional to be more practical and efficient. Among the proposed objectives is: to characterize in an experimental and computational way, these two coordination compounds based on transition cations and Schiff base. Once this has been achieved, the structures of the compounds obtained by means of X-ray diffraction technique were elucidated and reactivity descriptors were determined, such as: Ionisation potential, molecular hardness, Fukui functions and molecular electrostatic potential. Finally, a UV-Vis spectrum was elaborated by means of the Chemissian program, which allows us to deduce if the transitions are binder-metal or metal-metal type, etc; and to make a comparison with the [Co(HL1 )2] NO3·H2O·THF spectrum obtained experimentally.
During the last years, a great interest in the coordination chemistry of transition metals has developed, especially in those belonging to the first period with Schiff base type binders due to the multiple properties that these compounds present. It is the latter that makes it interesting, from a theoretical point of view, to carry out a mechano-quantum study of these complexes in order to later analyse and interpret their optical and electronic behaviour, and how they generate catalytic, luminescent, anti-cancer properties, etc. The coordination compounds to be studied in this research project are [Co(HL1 )2]NO3·H2O·THF and Na2[Zn(L2 )2](H2O)2·(EtOH)2. To carry out the theoretical study of these complexes, the DFT (Density Functional Theory) method was used because what is reported by Literatuta is an efficient, economical computational tool and considers the electronic correlation of the molecule (unlike the Hartree-Fock method), which allows us to carry out the necessary mechano-quantum calculations. In addition, it was implemented for the first time in two complexes with different metallic transition centres, the KID method (Koopmans in DFT) where through the value of the index of deviation of the Koopmans' Theorem (JHLS), it was concluded that the most suitable functional to use for these calculations is the CAM-B3LYP, allowing the choice of the functional to be more practical and efficient. Among the proposed objectives is: to characterize in an experimental and computational way, these two coordination compounds based on transition cations and Schiff base. Once this has been achieved, the structures of the compounds obtained by means of X-ray diffraction technique were elucidated and reactivity descriptors were determined, such as: Ionisation potential, molecular hardness, Fukui functions and molecular electrostatic potential. Finally, a UV-Vis spectrum was elaborated by means of the Chemissian program, which allows us to deduce if the transitions are binder-metal or metal-metal type, etc; and to make a comparison with the [Co(HL1 )2] NO3·H2O·THF spectrum obtained experimentally.
Notas
Unidad de Investigación (Licenciado en Química)
Financiamiento proyecto FONDECYT 1181504 y proyecto FONDECYT 1170887.
Financiamiento proyecto FONDECYT 1181504 y proyecto FONDECYT 1170887.
Palabras clave
Compuestos de Coordinación, Ligandos