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. Secondary π-interactions (Hg-benzene) were found to be the main contribution short-range stability in the [Hg3(o-C6F4)3] · {benzene} complex. All complexes showed MLMCT and LMCT transitions.