脂肪酮和脂肪酰卤羰基^(17)O-NMR化学位移的研究

Calculation of ^(17)O-NMR Chemical Shifts of Carbonyl Groups in Aliphatic Ketones and Acyl Halides

提出计算脂肪酮和脂肪酰卤羰基17ONMR化学位移的公式:δcal=δ0n+C×Δα,通过线性回归法确定了22种取代基参数.经回归检验表明该公式计算结果置信度为99.5%,与实验值的偏差Δδ在10.0以内的羰基17ONMR化学位移计算值在90%左右.

This paper provided an equation： δcal=δon＋C×△α for calculating the ^17O chemical shifts of carbonyl groups in aliphatic ketones and acyl halides. Twenty two substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts from 61 aliphatic ketones and acyl halides 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 10.0 （relative errors 1.0%）.