Ab initio study of the photoelectron spectra and bonding in [Ru2(O2CH)4] and [Ru2(O2CH)4(NO)2]: the effect of axial ligands on metal-metal interactions
Abstract
Ab initio calculations at the self-consistent field level have been carried out on [Ru2(O2CH)4] and [Ru2(O2CH)4(NO)2]. The ground-state configuration of [Ru2(O2CH)4] is predicted to be σ2π4δ2δ*2π*2 with the σ2π4δ2π*3δ* configuration being 15 kcal mol–1 higher in energy. The metal ionization energies of both molecules have been calculated by a configuration-interaction method and provide an interpretation of the experimental photoelectron spectra consistent with measured intensity changes using He I and He II radiation.