A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory

Abstract

Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and a good fit is obtained. IR spectra are calculated at B3LYP/LANL2DZ/6-31G(d) level in the gases phase. Calculated 1H-NMR chemical shift values of the mentioned complexes are compared with the experimental data and all chemical shifts are assigned to the respective atoms. The quantum chemical parameters such as absolute hardness ([Formula: see text]), absolute softness ([Formula: see text]) electronegativity ([Formula: see text]), chemical potential ([Formula: see text]) and electronic charges ([Formula: see text]) are calculated and are associated with the experimental anti-cancer properties of the related complexes. Nonlinear optic properties of the Ir1–Ir4 were investigated with the average linear polarizability ([Formula: see text]), the anisotropy of the polarizability ([Formula: see text]), first hyperpolarizability ([Formula: see text]) values. Hole transfer ([Formula: see text]), electron transfer integrals ([Formula: see text]), hole reorganization energies ([Formula: see text]) and electron reorganization energies ([Formula: see text]) are examined. In addition, molecular docking study was performed. It was found that the molecular docking results are similar to the experimental anti-cancer trend.