Sayin, KorayRezaeivala, MajidErkan, SultanGuney, Elif2024-10-262024-10-2620220022-28601872-8014https://doi.org/10.1016/j.molstruc.2021.132286https://hdl.handle.net/20.500.12418/28784Ex(2.2)Box(2+) Cyclophane was synthesized, and spectral characterization of this compound was completed by using H-1, (CNMR)-C-13, and ESI-MS spectroscopy. Furthermore, this compound and its seven derivatives were investigated by computational analyses. Initially, these compounds were optimized at B3LYP/631G(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 Ex(2.2)Box(2+) 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. (c) 2021 Published by Elsevier B.V.en10.1016/j.molstruc.2021.132286info:eu-repo/semantics/closedAccessEx(n)BoxCyclophaneSynthesisOptical propertiesMarcus theoremSpectral analysesArticle12532-s2.0-85122236559Q2WOS:000780918500041Q2