Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations

被引：1

作者：

Landstrom, Anton ^{[1
]}

Seitsonen, Ari Paavo ^{[2
,3
,4
]}

Leccese, Silvia ^{[5
]}

Abadian, Hagop ^{[5
]}

Lambert, Jean-Francois ^{[5
]}

Protti, Stefano ^{[6
]}

Concina, Isabella ^{[1
]}

Mezzetti, Alberto ^{[5
]}

机构：

[1] Lulea Tekn Univ, Div Mat Sci, Dept Engn Sci & Math, SE-97187 Lulea, Sweden

[2] Ecole Normale Super, Dept Chim, 24 Rue Lhomond, F-75005 Paris, France

[3] Sorbonne Univ, Paris Sci & Lettres Univ, F-75005 Paris, France

[4] Ctr Natl Rech Sci CNRS, F-75005 Paris, France

[5] Sorbonne Univ, CNRS, UMR 7197, Lab React Surface, 4 Pl Jussieu, F-75005 Paris, France

[6] Univ Pavia, PhotoGreen Lab, Dept Chem, Viale Taramelli 10, I-27100 Pavia, Italy

来源：

DATA IN BRIEF | 2021年 / 34卷

关键词：

3-hydroxyflavone; 7-hydroxyflavone; Excited-state intramolecular proton transfer; Fluorescent nanoparticles; MCM-41; Photostability of flavonoids; TD-DFT calculations on absorption and fluorescence spectra of flavonoids;

D O I：

10.1016/j.dib.2020.106630

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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. (C) 2021 The Authors. Published by Elsevier Inc.

引用

页数：14

共 11 条

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