Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Methyl Benzoates

Chinese Journal of Magnetic Resonance ›› 2006, Vol. 23 ›› Issue (4): 479-486.

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Calculation of ¹⁷O-NMR Chemical Shifts of Carbonyl Groups in Substituted Methyl Benzoates

LI Lin-sheng^1，2*；LI Li-dong²；LAN Yun-jun¹；XIONG Jing¹

(1.Zhejiang Provincial Key Laboratory of Leather, Wenzhou University, Wenzhou 325027, China; 2.Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China)

Received:2005-07-15 Revised:2006-01-19 Published:2006-12-05 Online:2009-12-05
Contact: LI Lin-sheng

Abstract

Abstract: An equation: δ_cal(¹⁷O)=337.3+Δo+Δm+Δp for calculating ¹⁷O chemical shifts of carbonyl groups in substituted methyl benzoates was provided. Twenty two substituent parameters are obtained with leastsquare linear regression. Experimentally measured ¹⁷O chemical shifts from fifty two substituted methyl benzoates were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5 % and calculating errors Δδ for all compounds were less than 5.0.

Key words: ¹⁷O-NMR, chemical shift, substituent effects, methyl benzoate, carbonyl

CLC Number:

O482.53

LI Lin-sheng^1，2*；LI Li-dong²；LAN Yun-jun¹；XIONG Jing¹. Calculation of ¹⁷O-NMR Chemical Shifts of Carbonyl Groups in Substituted Methyl Benzoates[J]. Chinese Journal of Magnetic Resonance, 2006, 23(4): 479-486.

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Calculation of ¹⁷O-NMR Chemical Shifts of Carbonyl Groups in Substituted Methyl Benzoates

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