氟苯类化合物19F NMR化学位移的计算

波谱学杂志 ›› 2012, Vol. 29 ›› Issue (2): 258-277.

氟苯类化合物¹⁹F NMR化学位移的计算

李燕^1,3，李临生^1,2*，兰云军²

1. 陕西科技大学应用化学研究所，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； 
3. 陇东学院化学化工学院，甘肃庆阳 745000

收稿日期:2011-05-02 修回日期:2011-05-31 出版日期:2012-06-05 发布日期:2012-06-05
基金资助:
陕西省自然科学基金资助项目(2003B17).

Calculation of ¹⁹F NMR Chemical Shifts of Fluoroaromatics

LI Yan^1,3, LI Lin-Sheng^1,2*, LAN Yun-Jun²

1. Institute of Applied Chemistry, Shanxi University of Science and Technology, Xianyang 712081, China; 
2. Key Laboratory of Leather, Wenzhou University, Wenzhou 325027, China;
3. Chemistry and Chemical Engineering Department, Longdong University, Qingyang 745000, China

Received:2011-05-02 Revised:2011-05-31 Online:2012-06-05 Published:2012-06-05
Supported by:
陕西省自然科学基金资助项目(2003B17).

摘要/Abstract

摘要：

提出了计算氟苯类化合物¹⁹F NMR化学位移的公式：δ_cal（¹⁹F）=-113.5+Δo+Δm+Δp+C, 结合最小二乘法通过线性回归得到了20种取代基参数，计算结果以160种氟苯类化合物的263个¹⁹F NMR化学位移数据为样本点作回归检验，置信度为99.5%，计算值与实验值的平均偏差为0.628，计算值与实验值的标准偏差为4.720，约有93.2%的¹⁹F NMR化学位移计算值的计算误差<7.0（相对误差<0.7%）.

关键词: ¹⁹F NMR, 氟苯类化合物, 化学位移, 计算, 取代基效应

Abstract:

Based on the comprehensive summarization and analysis of reported data of ^19F NMR chemical shift, a empirical formula using parameters from 20 substitutents as variables to calculate ¹⁹F NMR chemical shifts of fluoroaromatics (δ_cal=-113.5+Δo+Δm+Δp+C) was derived with linear least-squares regression. A F-test was used to evaluate the formula obtained. The confidence limit was found to be 99.5%, average deviation 0.628 and standard deviation 4.720. The calculating errors for about 93.2% of the compounds were found to be less than 7.0 (with relative errors of 0.7%).

Key words: ¹⁹F NMR, fluoroaromatics, chemical shifts, calculation, confidence limit

中图分类号:

O482.53

李燕, 李临生, 兰云军. 氟苯类化合物¹⁹F NMR化学位移的计算[J]. 波谱学杂志, 2012, 29(2): 258-277.

LI Yan, LI Lin-Sheng, LAN Yun-Jun. Calculation of ¹⁹F NMR Chemical Shifts of Fluoroaromatics[J]. Chinese Journal of Magnetic Resonance, 2012, 29(2): 258-277.

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氟苯类化合物¹⁹F NMR化学位移的计算

Calculation of ¹⁹F NMR Chemical Shifts of Fluoroaromatics

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