The Synthesis and Theoretical Investigation of Functionalized N,N′‐Arylthioalkylisoindigo Derivatives

A variety of functionalized N,N′‐thioalkylisoindigo derivatives, ((E)‐2,2′‐dioxo‐[3,3′‐biindolinylidene]‐1,1′‐diyl)bis(butane‐4,1‐diyl)‐bis(N‐phenyl‐3,4‐dihydroquinoline‐1(2H)‐carbimidothioate), and (E)‐1,1′‐bis(3‐(4‐bromophenoxy)propyl)‐[3,3′‐biindolinylidene]‐2,2′‐dione were synthesized from N,N′‐bromoalkylisoindigos for the first time using mild conditions. To make an accurate estimation of the optical and electrochemical properties of the novel functionalized isoindigo derivatives synthesized, precise computational methods were used including periodic and non‐periodic density functional theory (DFT) and time‐dependent DFT. The design and synthesis of variety of functionalized functionalized isoindigo derivatives has been prepared from N,N′‐bromoalkylisoindigos under mild conditions. Theoretical calulations is described with periodic and non‐periodic density functional theory (DFT) and time‐dependent DFT.