Tuning the NLO response of bis-cyclometalated iridium(iii) complexes by modifying ligands: experimental and structural DFT analysis

Abstract

DFT calculations have been carried out to investigate two synthesized iridium(iii) complexes with substituted Phbd (1-phenyl-2-(pyridin-2-yl)-1H-benzo[d]imidazole) and Crbd (9-(4-(2-(pyridin-2-yl)-1H-benzo[d]imidazol-1-yl)phenyl)-9H-carbazole) as ancillary ligands.