Relativistic DFT calculations of polyoxotungstate 183W NMR spectra:: Insight into their solution structure

被引：35

作者：

Bagno, A

Bonchio, M

Sartorel, A

Scorrano, G

机构：

[1] Univ Padua, Dipartimento Chim Organ, I-35131 Padua, Italy

[2] CNR, Ist Tecnol Membrane, Sez Padova, I-35131 Padua, Italy

来源：

CHEMPHYSCHEM | 2003年 / 4卷 / 05期

关键词：

density functional calculations; NMR spectroscopy; nuclear shielding; polyoxometalates; tungsten;

D O I：

10.1002/cphc.200300636

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Mapping an uncharted territory: The good correlation between experimental and calculated 183W NMR chemical shifts of polyoxotungstates (see picture) may allow the prediction and assignment of the spectra of unstable or unknown species, and also allow the counterion effect to be addressed.

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收藏

页码：517 / 519

页数：3

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