Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes

The electronic structure and spectroscopic properties of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) were studied at the HF, MP2 and PBE levels. The interaction between [Hg3(o-C6F4)3] and benzene at the HF and MP2 levels was analyzed. Secondary π-interactions (Hg–benzene) were found to be the main contribution short-range stability in the [Hg3(o-C6F4)3] · {benzene} complex. At the MP2 and PBE levels equilibrium Hg–C distances of 338.4 and 361.4 pm; and interaction energies of 46.6 and 29.2 kJ/mol were found, respectively. The absorption spectra of these complexes were calculated by the single excitation time-dependent method at PBE level.