A Core Structure Candidate for Small Molecule Acceptors: Synthesis and DFT Study of Furan Substituted 1,2,4‐Triazole Derivatives

Abstract

This study is based on the design, synthesis, and investigation of the physical and chemical properties of furan‐substituted new conjugated organic compounds containing 1,2,4‐triazole core unit. The structures of the synthesized compounds were elucidated by 1H NMR, 13C NMR, and HRMS spectroscopic techniques. The behavior of these compounds in different solvents under UV excitation was investigated. Experimental and computational results were evaluated by examining these behaviors with DFT method. The results show that M1−M6 compounds can be used as a new acceptor core structure for organic electronic devices. By doping these compounds with conjugated or chromophore groups, promising compounds with a low HOMO‐LUMO band gap in light technology can be designed and synthesized.