Physics Department, Sevastopol State University, Universitetskaya St., 33, Sevastopol, 299053, Crimea.
J Mol Model. 2022 Jun 20;28(7):194. doi: 10.1007/s00894-022-05182-z.
Using TD-DFT/DFT, the ground and excited states of the acriflavine dye were studied in an aqueous medium. The mutual influence of photoexcitation and strong hydrogen bonds with the solvent was studied by comparing the purely implicit and combined modeling of the aqueous environment of the dye. The excitation of acriflavine was calculated considering the vibronic coupling. The effect of photoexcitation on dye vibrations was analyzed. The spatial structure of the acriflavine H-dimer was obtained and its absorption was estimated.
采用 TD-DFT/DFT 方法，在水介质中研究了吖啶黄素染料的基态和激发态。通过比较纯隐式和组合建模的方法，研究了光激发和与溶剂的强氢键之间的相互影响。考虑了振子耦合，计算了吖啶黄素的激发。分析了光激发对染料振动的影响。获得了吖啶黄素 H-二聚体的空间结构，并估算了其吸收。
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