STUDY OF 17O-NMR CHEMICAL SHIFTS OF HYDROXY-CONT AINED COMPOUNDS

Abstract

Abstract:

Based on systematical induction and summarization of data o f ¹⁷O-NMR chemical shifts of hydroxy-contained compounds already reported, the article provides the equation(1): δ_cal=δ_0n+Δα+Δβ+Δγ for primary, secondary, tertiary alcohol and i-R—OH(em-R refers to substituents whose atom directly connected with hydroxy not telong ed to chain alkane) and equation(2): δ_cal=δ₀+Δo+Δm+Δp for substituted hydroxybenzenes. 15 substituent parameters for calculating the ¹⁷O-NMR chemical shifts of alcoho ls and carboxylic acids and 23 substituent parameters for substituted hydroxybenze nes are gained with regression analysis in connection with least square. Equatio n(1) is checked regressively by the ¹⁷O-NMR chemical shifts of 140 compounds of primary, secondary, tertiary alcohol and i-R—OH, and equati on(2) is checked regressively by ¹⁷O-NMR chemical shifts of 60 compounds of substituted hydroxybenzenes. Consequently, their confidence limits both are 99. 5% and calculating errors(4δ) for over 90% compounds are less than (relatio nerrors 0.5%).

Key words: ¹⁷O-NMR, chemical shift, substituent ef fect, alcohol, hydroxybenzenes

CLC Number:

O482.53

LI Li-dong, LI Lin-sheng*. STUDY OF ¹⁷O-NMR CHEMICAL SHIFTS OF HYDROXY-CONT AINED COMPOUNDS[J]. Chinese Journal of Magnetic Resonance.

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STUDY OF ¹⁷O-NMR CHEMICAL SHIFTS OF HYDROXY-CONT AINED COMPOUNDS

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