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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Solid state fluorescence of Pigment Yellow 101 and derivatives: a conserved property of the individual molecules
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Solid state fluorescence of Pigment Yellow 101 and derivatives: a conserved property of the individual molecules

机译：颜料黄101及其衍生物的固态荧光：单个分子的保守性质

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摘要

The optical properties of the bisazomethine pigments Pigment Yellow 101 (P.Y.101) and three derivatives are investigated employing density functional theory (DFT) and time-dependent DFT (TDDFT). P.Y.101 and one of its derivatives exhibit unusual solid state fluorescence, although both possess OH groups and the latter pigment has particularly small intermolecular distances in its crystal, which are both properties that contradict common empirical rules for fluorescent pigments. Here it is shown that the OH groups are indeed essential for molecular fluorescence of the pigments due to the necessary formation of an intramolecular hydrogen bond with the lone pairs of the bisazomethine nitrogens. Furthermore, the quenching mechanism of molecular fluorescence in the non-fluorescent derivatives is analyzed in detail and a CNN bending motion of the central bisazonlethine substructure is identified to be the relevant reaction coordinate along which efficient fluorescence quenching occurs in the individual molecule as well as in the crystal. Electron transfer quenching, Which usually is expected to be all important quenching mechanism in aggregated media (here the crystals), is ruled Out for the Studied bisazoinethine pigments. The solid state fluorescence properties of the pigments can finally be understood its conserved molecular properties of the individual pigment molecules.
机译：使用密度泛函理论（DFT）和时变DFT（TDDFT）研究了双偶氮甲碱颜料颜料黄101（P.Y.101）和三种衍生物的光学性质。尽管P.Y.101及其衍生物之一均具有OH基团，而后者的颜料在其晶体中的分子间距离特别小，但它们均显示出异常的固态荧光，这两种性质均与荧光颜料的通用经验规则相矛盾。在此表明，由于必须与双偶氮甲碱氮的孤对形成分子内氢键，因此OH基对于颜料的分子荧光确实是必不可少的。此外，详细分析了非荧光衍生物中分子荧光的猝灭机理，并确定了中心双杂苯硫氨酸亚结构的CNN弯曲运动是相关的反应坐标，沿着该坐标，各个分子以及分子中均发生了有效的荧光猝灭。水晶。电子转移淬灭通常被认为是聚集介质（在此为晶体）中所有重要的淬灭机理，但对于研究过的双偶氮鸟嘌呤颜料已被排除在外。颜料的固态荧光性质最终可以理解为单个颜料分子的保守分子性质。

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