Computational resources were provided by the Laboratorio Interdipartimentale di Chimica Computazionale (LICC) at the Department of Chemistry of the University of Padova. We thank Dr. M. Bonchio, Prof. M. Casarin and Dr. F. Rastrelli for helpful discussions and technical help.
NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions†
Article first published online: 30 DEC 2009
Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 49, Issue 6, pages 1083–1086, February 1, 2010
How to Cite
Bagno, A. and Bini, R. (2010), NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions. Angew. Chem. Int. Ed., 49: 1083–1086. doi: 10.1002/anie.200905507
- Issue published online: 26 JAN 2010
- Article first published online: 30 DEC 2009
- Manuscript Revised: 3 DEC 2009
- Manuscript Received: 1 OCT 2009
- Laboratorio Interdipartimentale di Chimica Computazionale (LICC)
- density functional calculations;
- terminal oxo complexes;
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 MO fragment.