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- W2061448503 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." @default.
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- W2061448503 date "1996-05-01" @default.
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- W2061448503 title "Improved13C NMR Shift Prediction Program for Polysubstituted Benzenes and Sterically Defined Cyclohexane Derivatives" @default.
- W2061448503 doi "https://doi.org/10.1002/(sici)1097-458x(199605)34:5<395::aid-omr886>3.0.co;2-q" @default.
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