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A theoretical study of solvent effects on the 13 C chemical shifts of some polar molecules
Author(s) -
JallaliHeravi M.,
Webb G. A.
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.1270130211
Subject(s) - polar , chemical shift , parameterized complexity , solvent , chemical polarity , molecule , dielectric , chemistry , computational chemistry , solvent effects , constant (computer programming) , chemical physics , thermodynamics , physics , organic chemistry , quantum mechanics , mathematics , computer science , programming language , combinatorics
Calculations of the dependence of 13 C chemical shifts on the dielectric constant, ϵ, of the medium are reported using the INDO/S parameterized version of Pople's method together with the solvaton model. Satisfactory agreement with the available experimental data is obtained. The rather sensitive dependence of chemical shift upon ϵ suggests that polar solute—solvent interactions in aprotic media should be taken into account when considering 13 C chemical shifts.
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