Automatic assignment of 13C NMR signals based on the Karplus-Pople equation |
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Authors: | I.P. Bangov |
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Affiliation: | Institute of Organic Chemistry, Bulgarian Academy of Sciences Sofia 1113, Bulgaria |
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Abstract: | A modified version of the method of automatic assignment of 13C NMR spectra, based on the Karplus-Pople equation is applied to six substituted benzenes. The results are the same as in the case of simple 13C chemical shift/charge density linear relationship previously used: -XR substituted aryls (XO, RH, CH3, CH2CH2OH) yield good correlation and correct automatic assignment, while -CH2CH2Y substituents (YH, OH, NH2) yield poor correlation and incorrect assignment. |
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