Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory
Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory
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DOI：
10.1039/b927489h
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发表时间：
2010-01-01
影响因子：
3.3
通讯作者：
Adamo, Carlo
中科院分区：
文献类型：
--
作者：
Guido, Ciro A.;Mennucci, Benedetta;Adamo, Carlo
采用含时密度泛函理论方法，考虑体相溶剂效应，研究了尼罗红的吸收光谱和荧光光谱。特别是，我们已经评估了平面和扭曲的分子内电荷转移机制，通过使用一个面板的交换相关泛函，包括全球和范围分离的混合物，精制溶剂模型和振动耦合的模拟。事实证明，适当选择的功能是至关重要的，以获得，不仅定量准确的值，而且定性正确的演变的光谱特征相对于二面角的氨基。根据这项研究，对实验数据的解释进行了严格的重新检查，并与典型的双荧光分子进行了比较。
Using a time-dependent density functional theory approach and taking into account bulk solvent effects, we investigate the absorption and fluorescence spectra of Nile Red. In particular, we have assessed both the planar and twisted intramolecular charge transfer mechanism by using a panel of exchange correlation functionals including both global and range-separated hybrids, refined solvent models and the simulation of vibronic couplings. It turned out that the appropriate choice of the functional is of prime importance to obtain, not only quantitatively accurate values, but also qualitatively correct evolution of the spectral features with respect to the dihedral angles of the amino group. At the light of this study, the interpretation of the experimental data is critically re-examined and compared to typical dual-fluorescent molecules.