Kolokytha Christina, Sinani Alexandra, Manouras Theodore, Angelakos Evangelos, Argitis Panagiotis, Lathiotakis Nektarios N, Riziotis Christos, Tzeli Demeter
Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Zografou GR-15784, Greece.
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., Athens 11635, Greece.
J Phys Chem A. 2025 Feb 6;129(5):1219-1232. doi: 10.1021/acs.jpca.4c05342. Epub 2025 Jan 28.
The photophysical properties of five dyes, i.e., perylene, anthracene, aminoanthracene, 1,6-diphenylhexatriene, and 7-diethylamino-4-methylcoumarin, in solvent and attached to the poly(methyl methacrylate) (PMMA) polymer, were studied via DFT and TD-DFT calculations. Their absorption and emission spectra were calculated, while for the PMMA-dye systems, their absorption spectra were measured experimentally, in good agreement with the calculated ones. In the PMMA-dye systems, charge transfer from the dye to PMMA was observed, and in the case of perylene, electron transfer from its ground state was also observed. It was found that the PMMA-dye systems can interact photochemically via laser illumination, and provided that the charge transfer will be enhanced by using the appropriate laser parameters, the systems may be candidates for the design of materials for specific nanopatterning needs.
通过密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算，研究了五种染料，即苝、蒽、氨基蒽、1,6 - 二苯基己三烯和7 - 二乙氨基 - 4 - 甲基香豆素，在溶剂中以及附着于聚甲基丙烯酸甲酯（PMMA）聚合物时的光物理性质。计算了它们的吸收光谱和发射光谱，而对于PMMA - 染料体系，通过实验测量了其吸收光谱，测量结果与计算结果吻合良好。在PMMA - 染料体系中，观察到了从染料到PMMA的电荷转移，在苝的情况下，还观察到了从其基态的电子转移。研究发现，PMMA - 染料体系可以通过激光照射进行光化学相互作用，并且如果通过使用适当的激光参数增强电荷转移，这些体系可能成为满足特定纳米图案化需求的材料设计候选体系。
