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Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity
Author(s) -
Gasteiger Johann,
Marsili Mario
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.1270150408
Subject(s) - electronegativity , chemical shift , proton , chemistry , anisotropy , partial charge , hydrogen , atomic physics , atomic orbital , resonance (particle physics) , line (geometry) , molecule , physics , quantum mechanics , electron , geometry , mathematics , organic chemistry
Proton chemical shifts correlate linearly with charges on hydrogen obtained by a method for iterative partial equalization of orbital electronegativity. The compounds studied comprise a wide variety of classes of molecules; all points fall on a single correlation line, showing the general importance of electronic effects in proton chemical shifts and the physical significance of the atomic charges. On the other hand, as there is no general correlation between charges on carbon and on hydrogen atoms, proton chemical shifts cannot be used as probes for charge densities on carbon atoms. Deviations from the correlation line can be attributed to anisotropy effects and provide an estimate for their magnitude.