| 取代苯乙酮羰基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.取代苯乙酮羰基17O-NMR化学位移的研究[J].波谱学杂志,2005,22(3):293-300. |
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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： | 提出计算取代苯乙酮羰基17O-NMR化学位移的公式：δcal=550.0+Δo+Δm+Δp，通过线性回归法确定了12种取代基参数.以44种取代苯乙酮为样本点作回归检验表明该公式的置信度为99.5%，计算值与实验值的偏差Δδ在5.0（相对误差约0.5%）以内的羰基17O-NMR化学位移的计算值在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 羰基 |
| 文章编号： | 1000-4556（2005）03-0293-08 |
| 收稿时间： | 2004-12-27 |
| 修稿时间： | 2005-03-08 |
Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Acetophenones |
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| Li LiDong;Li LinSheng;Lan YunJun.Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Acetophenones[J].Chinese Journal of Magnetic Resonance,2005,22(3):293-300. |
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| Authors: | Li LiDong;Li LinSheng;Lan YunJun |
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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: | 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%). |
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| Keywords: | ^17O-NMR chemical shift substituent effect regression analysis acetophone carbonyl |
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