Abstract

The electronic structure and spectroscopic properties of [Hg 3(o-C 6F 4) 3] n · {benzene} (n = 1, 2) were studied at the HF, MP2 and PBE levels. The interaction between [Hg 3(o-C 6F 4) 3] and benzene at the HF and MP2 levels was analyzed. Secondary ?-interactions (Hg-benzene) were found to be the main contribution short-range stability in the [Hg 3(o-C 6F 4) 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. © 2008 Elsevier B.V. All rights reserved.