Enantiopure, luminescent, cyclometalated Ir(iii) complexes with N-heterocyclic carbene-naphthalimide chromophore: design, vibrational circular dichroism and TD-DFT calculations. Issue 7 (26th January 2022)

• Record Type: Journal Article
• Authors: Groué, Antoine; Montier-Sorkine, Eve; Cheng, Yaping; Rager, Marie Noelle; Jean, Marion; Vanthuyne, Nicolas; Crassous, Jeanne; Lopez, Amalia C.; Saavedra Moncada, Alejandra; Barbieri, Andrea; Cooksy, Andrew L.; Amouri, Hani
• Is Part Of: Dalton transactions. Volume 51:Issue 7(2022)
• Page Start: 2750
• Page End: 2759
• Publication Date: 2022-01-26
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/d1dt04006e
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : Chiral [Ir(N^C)2 (C^C:)] complexes are described. At room temperature they act as emitters in the red and NIR regions. Their optical and chiroptical properties were studied. Remarkably VCD and TD-DFT allow us to ascertain their stereochemistry. Abstract : A series of chiral cyclometalated iridium complexes of the type [Ir(C^N)2 (C^C:)], {(C^N) = ppy (2 ); dfppy (3 )} featuring a naphthalimide N-heterocyclic carbene ligand (C^C:) = (Naphthalimide-NHC) are described and fully characterized. The racemic complexes rac -2 and rac -3 were resolved via chiral column chromatography techniques into their corresponding enantiopure species Δ -2, Λ -2, Δ -3, Λ -3 as confirmed by their CD curves. This unique class of molecules containing organic and inorganic chromophores might be used as a platform to probe the stereochemical effect on the photophysical properties. Vibrational circular dichroism (VCD) was used as an important tool to assign successfully the stereochemistry of the enantiomers. TD-DFT calculations are also advanced to support the experimental studies and to rationalize the observed results.