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Some quantum chemical aspects of solvent effects on NMR parameters
Author(s) -
Ando I.,
Webb G. A.
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.1270150202
Subject(s) - quantum chemical , chemical shift , molecule , solvent , spin (aerodynamics) , chemical physics , solvent effects , computational chemistry , quantum , quantum chemistry , chemistry , materials science , physics , quantum mechanics , thermodynamics , organic chemistry , supramolecular chemistry
The non‐bonded interactions which occur between solute and solvent molecules are discussed and the various models which describe the interactions are presented. The models are employed, within a quantum chemical framework, to estimate the extent of medium effects on chemical shifts and spin‐spin couplings. Comparison between the calculated and available experimental data is provided for some first row nuclei.