Optical signatures of borico dyes: a TD-DFT analysis
نویسندگان
چکیده
Using Time-Dependent Density Functional Theory (TD-DFT), 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 and coworkers [Chem. Commun., 49 (2013) 4908]. 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 redshifted compounds. We also consider an additional panel of fused coumarin-BODIPY emitters.
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تاریخ انتشار 2017