Leen Volker, Laine Marina, Ngongo Joseph Molisho, Lipkowski Paweł, Verbelen Bram, Kochel Andrzej, Dehaen Wim, Van der Auweraer Mark, Nadtochenko Viktor, Filarowski Aleksander
Department of Chemistry , KU Leuven , Celestijnenlaan 200f-bus 02404 , 3001 Leuven , Belgium.
Faculty of Chemistry , University of Wroclaw , F. Joliot-Curie 14 , 50-383 , Wrocław , Poland.
J Phys Chem A. 2018 Jul 19;122(28):5955-5961. doi: 10.1021/acs.jpca.8b03489. Epub 2018 Jul 3.
An intramolecular tautomeric fluorescent BODIPY sensor has been designed and synthesized. The obtained BODIPY dye is a combination of the 4-bora- 3a, 4a-diaza- s-indacene core and a diketone fragment. The study of conformational equilibria in the ground and excited states has been completed for a broad range of solvent polarity by steady state and NMR methods as well as by DFT and TD-DFT calculations. The interpretation of the unique emission observed in hydrogen bond accepting solvents upon the excitation of the fluorescent dye in the S-S transition has been accomplished. The Jablonski diagram has been analyzed for the observed processes in the BODIPY dye studied on the basis of DFT and TD-DFT calculations.
设计并合成了一种分子内互变异构荧光硼二吡咯传感器。所得到的硼二吡咯染料是4-硼-3a,4a-二氮杂-s-茚满酮核心与二酮片段的组合。通过稳态和核磁共振方法以及密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算，对广泛的溶剂极性范围内基态和激发态的构象平衡进行了研究。对在氢键接受溶剂中，荧光染料在S-S跃迁激发时观察到的独特发射进行了解释。基于DFT和TD-DFT计算，对所研究的硼二吡咯染料中观察到的过程进行了雅布隆斯基图分析。
