Ab initio modelling of neutral and cationic Hg-benzene complexes

The interactions of Hg with benzene, thiophene and furan are studied by means of coupled cluster and second order Møller-Plesset perturbation theory (MP2) calculations. Hg forms Mulliken outer π complexes with benzene, furan and thiophene, with binding energies of −0.15, −0.13 and −0.13 eV, respectively. The (Hg-benzene)+ complex has a minimum energy structure in the form of a π (η2) complex with a binding energy of −2.18 eV. A low-energy 3(Hg-benzene) complex with a binding energy of −1.34 eV has been identified.