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Interpretation of the solvent effect on the screening constant of Xe‐129
Author(s) -
Luhmer M.,
Dejaegere A.,
Reisse J.
Publication year - 1989
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260271009
Subject(s) - chemistry , xenon , solvent , solvent effects , interpretation (philosophy) , chemical shift , molecule , van der waals force , computational chemistry , dispersion (optics) , thermodynamics , chemical physics , organic chemistry , quantum mechanics , physics , computer science , programming language
The chemical shift (δ) of a xenon monoatomic molecule is very sensitive to the environment. The major contribution to this shift arises from the van der Waals interactions between the solvent and the xenon molecules. Usually, this solvent effect is interpreted via a reaction field model. This approach leads to a search for a correlation between δ and a function of the square of the refractive index of the solvent [f( n 2 )]. This paper illustrates the use of a theoretical model developed in our laboratory for the interpretation of the solvent effect on the xenon chemical shift. This model allowed the calculation of the xenon‐solvent dispersion energy ( E dis ) for different solvents, and the correlation of E dis with δ. The E dis ‐δ correlation is clearly better than the f( n 2 )‐δ correlation.