Energy transfer processes in 1,3-bis(pyridyl) iminoisoindoline based donor–acceptor system – Synthesis, photophysics, and TD-DFT study

Abstract

• 1,3-bis(2-pyridylimino)isoindoline derivatives bearing phenol unit were synthesized. • The optimized geometries were investigated using DFT and TD-DFT. • Optical properties were studied using DFT and TD-DFT. • Energy transfer was confirmed by theoretical and experimental results. Isoindoline and its derivatives perform a critical role in the development of pincer-like chemicals, metal chelates and novel chromophores. In this study, 1,3-bis(2-pyridylimino)isoindoline derivative bearing phenol unit and its zinc complex were synthesized and characterized by NMR, FTIR, UV–Vis, and mass spectroscopic methods. The electronic (chemical hardness, electronegativity, electron affinity) and optical properties of the Phenol-BPI and Phenol-BPI-Zn were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) respectively. The excitation and emission results confirmed that the phenomenon of energy transfer is carried out in the Phenol-BPI and Phenol-BPI-Zn molecules when a phenol group is added to the structure.