Experimental and theoretical study on cation-π interaction of the univalent silver cation with pyrene in the gas phase and in the solid state

Abstract By means of electrospray ionization mass spectrometry (ESI-MS), it was evidenced experimentally that the univalent silver cation (Ag + ) reacts with the electroneutral pyrene ligand (C 16 H 10 ) to form especially the cationic complexes [Ag(C 16 H 10 )] + and [Ag(C 16 H 10 ) 2 ] + . Moreover, applying quantum chemical calculations, five different conformations of these two Ag(I) complexes were derived. Finally, in the solid state, the polymeric complex structure [Ag(pyrene) 0.5 (CF 3 SO 3 )] n ·[Ag(toluene)(CF 3 SO 3 )] n , crystallizing in the monoclinic system with the centrosymmetric space group P 2/ c , was prepared and analyzed by X-ray crystallography.