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Some calculations of solvent effects on 17 O and 19 F chemical shifts
Author(s) -
JallaliHeravi M.,
Lamphun B. Na,
Webb G. A.,
Ando I.,
Kondo M.,
Watanabe S.
Publication year - 1980
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.1270140204
Subject(s) - perturbation (astronomy) , atomic physics , perturbation theory (quantum mechanics) , dielectric , dimer , chemical shift , effective nuclear charge , physics , chemistry , nuclear magnetic resonance , quantum mechanics , ion
Sum‐over‐states perturbation and finite perturbation calculations, within the ‘Solvaton’ model, are presented for the variation of some 17 O and 19 F chemical shifts as a function of the dielectric constant of the medium. In general, the nuclear screening and charge are predicted to increase as the dielectric constant increases. The effects of hydrogen bonding are included by means of minimum energy dimer models in some of the sum‐over‐states calculations.