Optical signatures of borico dyes: a TD-DFT analysis

Azzam Charaf-Eddin (1) , Boris Le Guennic (2) , Denis Jacquemin (1, 3)

1 CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
2 ISCR - Institut des Sciences Chimiques de Rennes
3 IUF - Institut universitaire de France

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.

Mots clés: BORICO; Dyes; Vibronic effects; Time-dependent density functional theory

Domaines: Chimie théorique et/ou physique

Azzam Charaf-Eddin, Boris Le Guennic, Denis Jacquemin. Optical signatures of borico dyes: a TD-DFT analysis. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2014, 133, pp.1456. ⟨10.1007/s00214-014-1456-y⟩. ⟨hal-00998543⟩