NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions

Missing in action: Relativistic density-functional methods provide a reliable framework to predict the features of 195Pt, 183W, and 17O NMR spectra of terminal oxo Pt and Au complexes (see picture for [P2W20O70Au(O)(OH2)3]9−; Au yellow, W blue, P orange, O red, H white). The complexes have an extremely small HOMO–LUMO gap, and both orbitals are localized on an MO fragment.