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−. The complexes have an extremely small HOMO–LUMO gap, and both orbitals are localized on an M=O fragment.
NMR Spectra of Terminal-Oxo Gold and Platinum Complexes: Relativistic DFT Predictions
BAGNO, ALESSANDRO;
2010
Abstract
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−. The complexes have an extremely small HOMO–LUMO gap, and both orbitals are localized on an M=O fragment.
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