Theoretical studies of the structure and stability of (Ag(C6H6)n+ (n = 1 and 2)

Ab initio molecular orbital techniques are used to probe the structure and stability of Ag(C6H6)+ and Ag(C6H6)2+ recently observed in electrospray ionization mass spectra. Of all the Ag(C6H6)+ structures investigated, the C6v complex is the most stable. Our calculated first binding energy of benzene to Ag+ is in agreement with the experimental value and the second binding enegy of benzene to Ag+ is estimated to be 114 (10) kJ mol−1.