Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
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DOI：
10.1021/acs.jpclett.9b02240
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发表时间：
2019-09-05
影响因子：
5.7
通讯作者：
Izsak, Robert
中科院分区：
文献类型：
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作者：
Berraud-Pache, Romain;Neese, Frank;Izsak, Robert
针对生物成像荧光有机染料的广泛研究使这种体内方法可用于多种应用。增强这种方法的一种方法是将染料的吸收和发射波长调整到近红外区域，在该区域可以实现更好的光穿透和成像分辨率。为此，众所周知的 BODIPY 染料及其名为 aza-BODIPY 的衍生物已成为广泛合成工作的主题。人们对这些系统的兴趣源于其优异的光物理特性。尽管进行了大量研究，但合理设计具有理想性能的近红外活性染料仍然很困难。在这里，我们提出了一种基于波函数的新方法来模拟大分子的激发态，与最常用的电子结构方法相比，该方法具有许多理论优势。该方法用于建议具有所需特性的新染料候选物，并预测 aza-BODIPY 染料的吸收和荧光最大值以及发光光谱以及在荧光成像中的可能应用。
The extensive research focusing on fluorescent organic dyes for bioimaging has made this in vivo method available for a diverse range of applications. One way to enhance this method is to tune the absorption and emission wavelengths of dyes to the near-infrared region where better light penetration and imaging resolution can be achieved. For this purpose, the well-known BODIPY dyes and their derivatives called aza-BODIPY have been the subject of extensive synthetic efforts. The interest in these systems stems from their excellent photophysical properties. Despite numerous studies, the rational design of near-infrared active dyes with desirable properties remains difficult. Here, we present a new wave function-based method for modeling excited states of large molecules, which has numerous theoretical advantages over the most commonly used electronic structure methods. This method is employed to suggest candidates for new dyes with the desired properties and to predict the absorption and fluorescence maxima and luminescence spectra of aza-BODIPY dyes with possible applications in fluorescence imaging.