Experimental and theoretical investigations of the optoelectronic properties of a 1,2,5-oxadiazolo-fused phenanthroline

Abstract A new phenanthroline derivative, [1,2,5]oxadiazolo[3′,4′:5,6]pyrazino[2,3- f ][1,10]phenanthroline was designed and synthesized. Its molecular structure was confirmed by single-crystal X-ray diffraction analysis. Its optoelectronic properties were systematically investigated by optical and electrochemical measurements. Thermogravimetric analysis revealed that the title compound is remarkably stable. Finally, DFT calculations further indicated that the phenanthroline derivative has potential applications in organic electronics. Graphical abstract