Landström Anton, Seitsonen Ari Paavo, Leccese Silvia, Abadian Hagop, Lambert Jean-François, Protti Stefano, Concina Isabella, Mezzetti Alberto
Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå Tekniska Universitet, Luleå, SE-971 87 Sweden.
Département de Chimie, Ecole Normale Supérieure, 24 rue Lhomond, F-75005, Paris, France.
Data Brief. 2020 Dec 8;34:106630. doi: 10.1016/j.dib.2020.106630. eCollection 2021 Feb.
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.
本文所呈现的数据涉及掺杂有两种荧光黄酮类化合物3-羟基黄酮和7-羟基黄酮的发光MCM-41纳米颗粒的光物理特性。展示了在新鲜制备的样品和老化（暴露于空气中2个月）样品上获得的紫外可见光谱和荧光光谱。还研究了光照的影响。同时，作为比较条件，对这两种黄酮类化合物在乙腈溶液中进行了实验。还利用含时密度泛函理论计算来模拟这两种黄酮类化合物（中性分子、互变异构体、阳离子和阴离子形式）不同物种的紫外可见光谱和发射光谱，并考虑了周围介质（溶剂）的影响。还提供了3HF和7HF中性和互变异构体物种的振动光谱（红外、拉曼）的密度泛函理论计算结果。
