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Improved 13C NMR shift prediction program for polysubstituted benzenes and sterically defined cyclohexane derivatives
Year:
1996
Source of publication :
Magnetic Resonance in Chemistry
Authors :
Hönig, Helmut
;
.
Volume :
34
Co-Authors:
Hönig, H., Institute of Organic Chemistry, Technical University Graz, Stremayrgasse 16, A-8010 Graz, Austria
Facilitators :
From page:
395
To page:
400
(
Total pages:
6
)
Abstract:
By introduction of pair-induced chemical shift correction increments for 13C NMR shifts of disubstituted aromatics, the average absolute difference between observed and calculated shifts can be lowered from 3 to less than 0.5 ppm. Thus the erroneous assignment of some polysubstituted aromatics in the literature could be corrected. Up to now, the following substituents have been included in a Windows program: Br, CH2OH, CH3, CHO, Cl, CN, COCH3, COOCH3, NH2, NO2, OCH3, OCOCH3 and OH. The same substituents have also been included for sterically defined polysubstituted cyclohexane derivatives via the introduction of separate axial and equatorial shift increments together with a population analysis of the possible conformers.
Note:
Related Files :
13C NMR
NMR
Polysubstituted benzene derivatives
Polysubstituted cyclohexane derivatives
Windows shift prediction program
Show More
Related Content
More details
DOI :
10.1002/(SICI)1097-458X(199605)34:5<395::AID-OMR886>3.0.CO;2-Q
Article number:
Affiliations:
Database:
Scopus
Publication Type:
article
;
.
Language:
English
Editors' remarks:
ID:
21138
Last updated date:
02/03/2022 17:27
Creation date:
16/04/2018 23:41
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Scientific Publication
Improved 13C NMR shift prediction program for polysubstituted benzenes and sterically defined cyclohexane derivatives
34
Hönig, H., Institute of Organic Chemistry, Technical University Graz, Stremayrgasse 16, A-8010 Graz, Austria
Improved 13C NMR shift prediction program for polysubstituted benzenes and sterically defined cyclohexane derivatives
By introduction of pair-induced chemical shift correction increments for 13C NMR shifts of disubstituted aromatics, the average absolute difference between observed and calculated shifts can be lowered from 3 to less than 0.5 ppm. Thus the erroneous assignment of some polysubstituted aromatics in the literature could be corrected. Up to now, the following substituents have been included in a Windows program: Br, CH2OH, CH3, CHO, Cl, CN, COCH3, COOCH3, NH2, NO2, OCH3, OCOCH3 and OH. The same substituents have also been included for sterically defined polysubstituted cyclohexane derivatives via the introduction of separate axial and equatorial shift increments together with a population analysis of the possible conformers.
Scientific Publication
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