Interaction of Ag+ with corannulene: Experimental and theoretical study

Abstract

By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the silver cation Ag+ forms with corannulene (C20H10) the cationic complex [Ag(C20H10)2]+. Further, applying quantum chemical DFT calculations, the most probable structures of the [Ag(C20H10)2]+ complex were derived. In the resulting complex the “central” cation Ag+, is located between two molecules of the corannulene ligand. Finally, the interaction energy, E(int), of the considered cation-π complex [Ag(C20H10)2]+ was found to be −335.0 to −306.9 kJ/mol.