| 脂肪酮和脂肪酰卤羰基17O-NMR化学位移的研究 |
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| 引用本文： | 李利东,李临生,兰云军.脂肪酮和脂肪酰卤羰基17O-NMR化学位移的研究[J].波谱学杂志,2005,22(3):285-292. |
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| 作者姓名： | 李利东 李临生 兰云军 |
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| 作者单位： | 1.陕西科技大学 化学化工学院应用化学研究所，陕西 咸阳 712081; 2.温州大学 浙江省皮革重点实验室，浙江 温州 325027 |
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| 基金项目： | 陕西省自然科学基金资助项目（2003817） |
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| 摘 要： | 提出计算脂肪酮和脂肪酰卤羰基17O-NMR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17O-NMR化学位移计算值在90%左右.
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| 关 键 词： | 17O-NMR 化学位移 取代基效应 回归分析 酮 酰卤 羰基 |
| 文章编号： | 1000-4556（2005）03-0285-08 |
| 收稿时间： | 2004-12-27 |
| 修稿时间： | 2005-03-08 |
17O-NMR Chemical Shifts of Carbonyl Groups in Aliphatic Ketones and Acyl Halides |
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| LI Li-dong.17O-NMR Chemical Shifts of Carbonyl Groups in Aliphatic Ketones and Acyl Halides[J].Chinese Journal of Magnetic Resonance,2005,22(3):285-292. |
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| Authors: | LI Li-dong |
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| Institution: | 1.Research Institute of Applied Chemistry，Shanxi University of Science and Technology，Xianyang 712081，China;;
2.Key Laboratory of Leather Zhejiang Province, Wenzhou University, Wenzhou 325027, China |
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| Abstract: | This paper provided an equation: δcal=δ0n+C×Δα 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%). |
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| Keywords: | ^17O-NMR chemical shift substituent effect regression analysis ketone acyl halide carbonyl |
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