A panchromatic, near infrared Ir(III) emitter bearing a tripodal C^N^C ligand as a dye for dye-sensitized solar cells

• Published in: Polyhedron Vol. 140; pp. 109 - 115
• Main Authors: Hierlinger, Claus, Flint, Heather V., Cordes, David B., Slawin, Alexandra M.Z., Gibson, Elizabeth A., Jacquemin, Denis, Guerchais, Véronique, Zysman-Colman, Eli
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 08.02.2018; Elsevier
• Subjects: Chemical Sciences; DSSC; Iridium; NIR emission; Panchromatic; Solar cell; NIR emission; Solar cell; Panchromatic; Iridium; DSSC
• ISSN: 0277-5387; 0277-5387
• DOI: 10.1016/j.poly.2017.12.003

A panchromatic absorbing, NIR emitting neutral iridium complexes bearing a tripodal 2-(bis(4-(tert-butyl)phenyl)methyl)pyridinato (dtBubnpy) ligand, a bidentate diethyl [2,2′-bipyridine]-4,4′-dicarboxylate (deeb) ligand and a chloro ligand is reported. This complex was used as a dye in a dye-sensitized solar cell. [Display omitted] The synthesis of a new complex of the form [Ir(C^N^C)(N^N)Cl] [where C^N^C = 2-(bis(4-(tert-butyl)phenyl)methyl)pyridinato (dtBubnpy, L1) and N^N is diethyl [2,2′-bipyridine-4,4′-dicarboxylate (deeb)] is reported. The crystal structure reveals an unusual tripodal tridentate C^N^C ligand forming three six-membered rings around the iridium center. The photophysical and electrochemical properties suggest the use of this complex as a dye in dye-sensitized solar cells. Time-Dependent Density Functional Theory (TD-DFT) calculations have been used to reveal the nature of the excited-states.