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Solvent effects on 13 C and 17 O chemical shifts of polar molecules. Comparison between experiment and theory
Author(s) -
Tiffon Bernard,
Ancian Bernard
Publication year - 1981
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270160319
Subject(s) - van der waals force , chemical shift , chemistry , acetonitrile , solvent , molecule , polar , solvent effects , acetone , computational chemistry , chemical reaction , chemical polarity , organic chemistry , physics , astronomy
Experimental solvent effects on 13 C and 17 O chemical shifts of acetone, and 13 C chemical shifts of acetonitrile are compared with theoretical calculations by Jallali‐Heravi and Webb (solvaton model). Calculated values are, generally, in agreement with experimental results for atoms belonging to polar groups, but not for methyl carbons for which van der Waals interaction effects are predominant.