Laurent Adèle D, Adamo Carlo, Jacquemin Denis
Chimie Et Interdisciplinarité, Synthèse, Analyse, Modélisation (CEISAM), UMR CNRS no. 6230, BP 92208, Université de Nantes, 2, Rue de la Houssinière, 44322 Nantes, Cedex 3, France.
Phys Chem Chem Phys. 2014 Jul 28;16(28):14334-56. doi: 10.1039/c3cp55336a.
In this perspective, we present an overview of the determination of excited-state properties of "real-life" dyes, and notably of their optical absorption and emission spectra, performed during the last decade with time-dependent density functional theory (TD-DFT). We discuss the results obtained with both vertical and adiabatic (vibronic) approximations, choosing relevant examples for several series of dyes. These examples include reproducing absorption wavelengths of numerous families of coloured molecules, understanding the specific band shape of amino-anthraquinones, optimising the properties of dyes used in solar cells, mimicking the fluorescence wavelengths of fluorescent brighteners and BODIPY dyes, studying optically active biomolecules and photo-induced proton transfer, as well as improving the properties of photochromes.
从这个角度出发，我们概述了在过去十年中利用含时密度泛函理论（TD-DFT）对“实际应用”染料的激发态性质进行的测定，特别是它们的光吸收和发射光谱。我们讨论了使用垂直近似和绝热（振子）近似所获得的结果，并为几个系列的染料选择了相关示例。这些示例包括再现众多有色分子家族的吸收波长、理解氨基蒽醌的特定能带形状、优化太阳能电池中使用的染料的性质、模拟荧光增白剂和BODIPY染料的荧光波长、研究光学活性生物分子和光致质子转移，以及改善光致变色材料的性质。
