First-principles simulation of the absorption bands of fluorenone in zeolite LXiuwen Zhou, Tomasz A. Wesolowski, Gloria Tabacchi, Ettore Fois, Gion Calzaferri, André Devaux
- Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry
- DOI: 10.1039/c2cp42750h
UV-Vis spectra of dye-zeolite composites
What is it about?
Does spatial confinement affect optical properties? This is a key question in advanced electro-optical technologies, because devices are often based on well-ordered rows of dye molecules. We answer this question by modeling the electronic absorption spectra of a chromophore inside a porous host material.
Why is it important?
This study shows that the electronic absorption of the encapsulated dye depends on various factors: the orientation of the dye, the mobility of cations and water molecules, the instantaneous molecular geometry of the chromophore. Our strategy enables to estimate these effects and their relative importance.