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.