Theoretical calculations of an osmium molecular switch
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Fecha
2013
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
2014 Sociedad Chilena de Química
Nombre de Curso
Licencia CC
Licencia CC
Resumen
ABSTRACT
We have investigated the molecular, electronic and optical properties of the [Os(tpy-py)2]2+ complex (tpy-py = 4'-(4-pyridyl)-2,2':6',2"-terpyridine) and its protonated derivative [Os(tpy-pyH)2]4+ through Density Functional Relativistic calculations including Scalar and Spin Orbit corrections. The molecular geometry of the parent complex is not strongly modified by the protonation at the basic nitrogen atoms of the pyridine moieties of the terpyridine ligands in the complex. On the other hand, the optical properties of these complexes can be controlled by a change in the chemical acid-base environment, converting them into suitable materials to act as molecular switches or pH sensor devices.
Notas
Indexación: Web of Science; Scielo.
Palabras clave
Ciencias químicas, Molecular Switch
Citación
Journal of the Chilean Chemical Society. Vol. 58. N° 4, 2013.