Optical signatures of borico dyes: a TD-DFT analysis
作者： Azzam Charaf-Eddin , Boris Le Guennic , Denis Jacquemin
DOI: 10.1007/S00214-014-1456-Y
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摘要: Using time-dependent density functional theory, we investigate the excited-state properties of a series emissive dyes combining coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath et al. (Chem Commun 49:4908, 2013) . We determine both their vertical 0–0 energies, reproduce analyze characteristic experimental band shape, nature excited-states in large dyads containing two different complexes design red-shifted also consider an additional panel fused coumarin-BODIPY emitters.
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