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Magnetic Resonance in Chemistry
Hönig, H., Institute of Organic Chemistry, Technical University Graz, Stremayrgasse 16, A-8010 Graz, Austria
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.
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תנאי שימוש
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.
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