Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 133, Issue 3, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-014-1456-y
Keywords
BORICO; Dyes; Vibronic effects; Time-dependent density functional theory
Categories
Funding
- European Research Council (ERC) [Marches-278845]
- Region des Pays de la Loire
- GENCI-CINES/IDRIS [c2013085117, x2013080649]
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Using time-dependent density functional theory, we investigate the excited-state properties of a series of emissive dyes combining the properties of 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 and 0-0 energies, reproduce and analyze their characteristic experimental band shape, investigate the nature of the excited-states in large dyads containing two different fluoroborate complexes and design red-shifted compounds. We also consider an additional panel of fused coumarin-BODIPY emitters.
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