Jacquemin Denis, Perpète Eric A, Laurent Adèle D, Assfeld Xavier, Adamo Carlo
Laboratoire de Chimie Théorique Appliquée, Groupe de Chimie Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000, Namur, Belgium.
Phys Chem Chem Phys. 2009 Feb 28;11(8):1258-62. doi: 10.1039/b817720a. Epub 2009 Jan 12.
Using several theoretical approaches relying on the time-dependent density functional theory, we have computed the electronic spectrum in the visible range of a squaraine dye, either isolated or embedded into a tetralactam macrocycle. The amplitude of the bathochromic displacement induced by the complexation is well-reproduced by the most accurate models. This total shift is split into specific components, allowing us to unravel the most-important contributions (geometry modifications, polarisations...). This study constitutes a further step in the investigation of environmental effects on dyes' absorption spectra.
我们使用了几种基于含时密度泛函理论的理论方法，计算了方酸菁染料在可见光范围内的电子光谱，该染料既可以是孤立的，也可以嵌入到四内酰胺大环中。络合作用引起的红移幅度在最精确的模型中得到了很好的再现。这种总位移被分解为特定的分量，使我们能够揭示最重要的贡献（几何结构修饰、极化等）。这项研究是对环境对染料吸收光谱影响的研究中的又一步。
