In 2022,Sayin, Koray; Rezaeivala, Majid; Erkan, Sultan; Guney, Elif published an article in Journal of Molecular Structure. The title of the article was 《Determination of structural, spectral, computational and OLED properties of Ex2.2Box2+ Cyclophane and its derivatives: Experimental and computational study》.Formula: C7H5N The author mentioned the following in the article:
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, they were optimized at B3LYP/6-31G(d) level in the gas phase and water; then, IR and NMR spectra were analyzed. Especially, exptl. and computational results were compared with each other in Ex2.2Box2+ Cyclophane. Computational spectral results were presented due to the good harmony between exptl. and computational results. These compounds chem. reactivity and electron mobility were investigated using a contour plot of frontier MO and mol. electrostatic potential map. Finally, the OLED properties were examined, and it was found that three of the compounds were suitable candidates for OLED applications. In the part of experimental materials, we found many familiar compounds, such as 4-Ethynylpyridine(cas: 2510-22-7Formula: C7H5N)
4-Ethynylpyridine(cas: 2510-22-7) belongs to pyridine. When pyridine is adsorbed on oxide surfaces or in porous materials, the following species are commonly observed: (i) pyridine coordinated to Lewis acid sites, (ii) pyridine H-bonded to weakly acidic hydroxyls, and (iii) protonated pyridine. At high coverage, physisorbed pyridine and protonated dimers can also be observed.Formula: C7H5N