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

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

Abstract:

Density functional theory (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. The aim of this paper is to study the effect of the substituent on the geometrical structures, electronic and second order nonlinear optical (NLO) properties, and UV-vis absorption spectra. It is found that the first hyperpolarizabilities can be easily modulated by the introduction of Phbd and Crbd units. The complex with Phbd possesses larger first hyperpolarizability values compared to the complex with Crbd as an ancillary ligand. Significantly, the changes in the first hyperpolarizabilities can be qualitatively explained by means of the charge transfer pattern. It is anticipated that the theoretical investigation of these iridium(III) complexes will be helpful for designing high performance and versatile NLO materials.

Biography:

Dr. Mansoor Akhtar studied Physical Chemistry at the Northeast Normal University, China and graduated as MS in 2015. He then joined the research group of Prof. Zhong-Min Su at Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University. He received his PhD degree in 2022 at the same institution. In continuing year, postdoctoral fellowship supervised by Dr. Zheng Li at the Institute for Advanced Study, Shenzhen University, China. He has published numerous research articles in SCI(E) journals.