Synthesis, Theoretical and Experimental Investigation of Electronic Properties of New Fluoranthenyl‐Based Compounds for OLEDs Applications

Abstract Three novel conjugated molecules have been synthesized: 2‐(fluoranthen‐3‐yliminomethyl)‐3,4‐ethylenedioxythio‐phene (EIF), 2‐(fluoranthen‐3‐yliminomethyl) thiophene (TIF), and 2‐(fluoranthen‐3‐yliminomethyl) fluorene (FIF). Optical properties were obtained from electronic absorption and emission spectra in DMSO solution. The solvatochromic properties of the molecules have been studied in different solvents. Electrochemical properties were studied by cyclic voltammetry in a Bu 4 NBF 4 (0.1 M)/MeCN organic solution. As part of investigations to explain the nature of electronic transition process, we have performed geometry optimization of both the ground and the vertical excitation states, using the DFT B3LYP/6‐311G (d, p) and TD‐DFT (CPCM)/B3LYP/6‐311G (d, p) approaches, respectively. Theoretical calculations closely match the experimental findings. Results show that EIF, TIF and FIF are potential candidates to be used as electron transport layer in Organic Light‐Emitting Diodes (OLEDs).