Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations
Anton Landström,
Ari Paavo Seitsonen,
Silvia Leccese,
Hagop Abadian,
Jean-François Lambert,
Stefano Protti,
Isabella Concina,
Alberto Mezzetti
Affiliations
Anton Landström
Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå Tekniska Universitet, Luleå, SE-971 87 Sweden
Ari Paavo Seitsonen
Département de Chimie, Ecole Normale Supérieure, 24 rue Lhomond, F-75005, Paris, France; Paris Sciences et Lettres Université, Sorbonne Université et Centre National du Recherche Scientifique (CNRS), F-75005, Paris, France; Corresponding authors.
Silvia Leccese
Laboratoire de Réactivité de Surface UMR CNRS 7197, Sorbonne Université, 4 place Jussieu, F-75005 Paris, France
Hagop Abadian
Laboratoire de Réactivité de Surface UMR CNRS 7197, Sorbonne Université, 4 place Jussieu, F-75005 Paris, France
Jean-François Lambert
Laboratoire de Réactivité de Surface UMR CNRS 7197, Sorbonne Université, 4 place Jussieu, F-75005 Paris, France
Stefano Protti
PhotoGreen Lab, Department of Chemistry, University of Pavia, Viale Taramelli 10, I-27100, Pavia, Italy; Corresponding authors.
Isabella Concina
Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå Tekniska Universitet, Luleå, SE-971 87 Sweden; Corresponding authors.
Alberto Mezzetti
Laboratoire de Réactivité de Surface UMR CNRS 7197, Sorbonne Université, 4 place Jussieu, F-75005 Paris, France; Corresponding authors.
The data presented here concern the photophysical characterization of luminescent MCM-41 nanoparticles doped with 3-hydroxyflavone and 7-hydroxyflavone, two fluorescent flavonoids. UV-Vis and fluorescence spectra obtained on freshly-prepared samples and aged (2 months exposed to air) samples are shown. The effect of light exposure is also studied. In parallel, experiments have been carried out in acetonitrile solutions of the two flavonoids as a term of comparison. Time-dependent density functional theory calculations have also been used to simulate UV-Vis and emission spectra of different species for both flavonoids (neutral molecule, tautomers, cationic and anionic forms), taking into account the effect of the surrounding medium (solvent). Density functional theory calculations of vibrational spectra (IR, Raman) of neutral and tautomeric species of 3HF and 7HF are also provided.
