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Relativistic DFT Calculations of Polyoxotungstate 183 W NMR Spectra: Insight into their Solution Structure
Author(s) -
Bagno Alessandro,
Bonchio Marcella,
Sartorel Andrea,
Scorrano Gianfranco
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300636
Subject(s) - counterion , nmr spectra database , spectral line , chemistry , chemical shift , content (measure theory) , nuclear magnetic resonance spectroscopy , crystallography , computational chemistry , physics , ion , stereochemistry , quantum mechanics , organic chemistry , mathematics , mathematical analysis
Mapping an uncharted territory: The good correlation between experimental and calculated 183 W 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.