A combined experimental and theoretical study of an semi-conductive iodoargentate hybrid induced by large conjugate cation

A hybrid iodoargentate [(APHEN-H)2(Ag4I6)]n (1) (APHEN = 5-amino-1,10-phenanthroline) has been obtained by the routine synthetic reaction and structurally determined. In 1, a (Ag4I6)n2- chain was defined by edge-sharing of Ag4I6 units, and its quasi-three-dimensional hybrid structure was constructed from π–π interactions and CH⋯I hydrogen bonds. Experimental band gap of about 2.30 eV indicates its semiconductor nature. Strong luminescence can be detected in the title compound, which has been assigned by theoretical calculation with DFT method.