Scuola Normale Superiore, Piazza dei Cavalieri 7, 56100, Pisa, Italia.
Phys Chem Chem Phys. 2010 Jan 28;12(4):1000-6. doi: 10.1039/b920255b. Epub 2009 Dec 3.
The absorption and emission properties as well as the electronic structure in the ground (S(0)) and excited (S(1)) states of tetramethylrhodamine isothiocyanate (TRITC) fluorophore molecule have been investigated by time-dependent density functional theory (TD-DFT). The effect of water and ethanol solvents on the structure and optical properties of the dye was taken into account by using both explicit and implicit solvent models, as well as combinations of them.Different hybrid and long range corrected functionals have been tested in reproducing absorption and emission transition energies. It has been found that the B3LYP functional coupled with mixed explicit/implicit solvent models reproduces correctly experimental data concerning both the solvent and Stokes shifts. This work presents a first step to a more challenging project devoted to the development of integrated multiscale approaches and protocols for studying optical properties of fluoroprobes embedded in biological systems and/or encapsulated in nanoparticles of technological interest.
四甲基罗丹明异硫氰酸酯（TRITC）荧光染料分子的吸收和发射特性以及基态（S(0))和激发态（S(1))的电子结构已通过时间相关的密度泛函理论（TD-DFT）进行了研究。通过使用显式和隐式溶剂模型以及它们的组合，考虑了水和乙醇溶剂对染料结构和光学性质的影响。不同的混合和长程修正泛函已用于重现吸收和发射跃迁能量。研究发现，B3LYP 函数与混合显式/隐式溶剂模型相结合，可以正确地再现有关溶剂和斯托克斯位移的实验数据。这项工作是朝着更具挑战性的项目迈出的第一步，该项目致力于开发用于研究嵌入生物系统和/或封装在具有技术意义的纳米粒子中的荧光探针的光学性质的集成多尺度方法和协议。
