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

被引：32

作者：

Bagno, Alessandro ^{[1
]}

Bini, Riccardo ^{[1
]}

机构：

[1] Univ Padua, Dept Chem, I-35131 Padua, Italy

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2010年 / 49卷 / 06期

关键词：

density functional calculations; platinum; polyoxometalates; terminal oxo complexes; tungsten; PT-195; NMR; HETEROPOLYANION; W-183; POLYOXOMETALATE; PALLADIUM(II); CHEMISTRY; KEGGIN;

D O I：

10.1002/anie.200905507

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Missing in action: Relativistic densityfunctional methods provide a reliable framework to predict the features of 195Pt, 185W, 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 orbitais are localized on an M=O fragment. (Figure Presented) © 2010 Wiley-VCH Verlag GmbH & CO. KGaA.

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页码：1083 / 1086

页数：4

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