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首页> 美国卫生研究院文献>Data in Brief >Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations
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Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations

机译：MCM-41二氧化硅纳米粒子和乙腈溶液中3-羟基氟酮和7-羟基氟酮的电子光谱。实验数据和DFT / TD-DFT计算

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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.
机译：这里介绍的数据涉及掺杂有3-羟基氟酮和7-羟基黄酮，两种荧光黄酮的发光MCM-41纳米粒子的光物理表征。显示在新制备的样品中获得的UV-VI和荧光光谱和老化（暴露于空气）样品上的（2个月）。还研究了曝光的效果。并行地，实验已经在两种类黄酮的乙腈溶液中进行，作为比较的术语。考虑到周围培养基（溶剂）的效果，还用于模拟不同物种的UV-VIS和发射光谱来模拟不同物种的UV-Vis和发射光谱。还提供了振动谱（IR，拉曼）中性和互变异构体的振动光谱（IR，拉曼）的密度函数理论。

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