Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Acetophenones
取代苯乙酮羰基17O-NMR化学位移的研究

An equation: δcal=550.0+Δo+Δm+Δp for calculating the 17O NMR chemical shifts of the carbonyl groups in substituted acetophenones was provided. Twelve substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured 17O chemical shifts from 44 substituted acetophenones were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5% and the calculating errors for about 90% of the compounds were less than 5.0 (relative errors 0.5%).