Photophysical and electrochemical properties of organic molecules: Solvatochromic effect and DFT studies

Abstract

A series of five Schiff base molecules M1, M2, M3, M4 and M5 have been designed and synthesized by aldol condensation reaction. Synthesized molecules have been characterized by standard spectroscopic techniques in order to confirm their structural traits. The solvatochromic behavior of molecules M1 to M5 in solvents of varying polarity were investigated by UV–Vis, fluorescence spectroscopy and supported by TD-DFT calculations. DFT studies performed in the gas phase confirmed the energy stabilized structure of the molecules M1 to M5. Structural characteristics of molecule M2 favored higher fluorescence emission with a quantum yield of 0.35 and a solid-state emission of 512 nm. Fluorescence lifetime measurement of the molecules M1 to M5 exhibited a lifetime of order 2–5 ns. Overall, molecule M2 can find its application in organic light emitting diodes as a non-dopant emitter material. © 2018 Elsevier B.V.