Determination of structural, spectral, computational and OLED properties of Ex2.2Box2+ Cyclophane and its derivatives: Experimental and computational study

Abstract

Ex2.2Box2+ Cyclophane was synthesized, and spectral characterization of this compound was completed by using 1H, 13CNMR, and ESI-MS spectroscopy. Furthermore, this compound and its seven derivatives were investigated by computational analyses. Initially, these compounds were optimized at B3LYP/6–31G(d) level in the gas phase and water. Then, IR and NMR spectrum were analyzed. Especially, experimental and computational results are compared with each other in Ex2.2Box2+ Cyclophane. Computational spectral results were presented due to the good harmony between experimental and computational results. These compounds' chemical reactivity and electron mobility were investigated using a contour plot of frontier molecular orbital and molecular electrostatic potential map. Finally, the OLED properties of them were examined, and it was found that compounds (5)–(7) may be suitable candidates for OLED applications.