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NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions
Author(s) -
Bagno Alessandro,
Bini Riccardo
Publication year - 2010
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200905507
Subject(s) - atomic orbital , spectral line , platinum , density functional theory , orange (colour) , chemistry , homo/lumo , crystallography , nmr spectra database , computational chemistry , molecular physics , physics , molecule , electron , quantum mechanics , catalysis , food science , organic chemistry , biochemistry
Missing in action : Relativistic density‐functional methods provide a reliable framework to predict the features of 195 Pt, 183 W, and 17 O NMR spectra of terminal oxo Pt and Au complexes (see picture for [P 2 W 20 O 70 Au(O)(OH 2 ) 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.