| 取代亚胺中亚胺基15N NMR化学位移规律的研究 |
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| 引用本文： | 李临生,张丽娜,兰云军,张昌辉.取代亚胺中亚胺基15N NMR化学位移规律的研究[J].波谱学杂志,2008,25(3):391-396. |
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| 作者姓名： | 李临生 张丽娜 兰云军 张昌辉 |
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| 作者单位： | （1. 温州大学 浙江省皮革重点实验室，浙江 温州，325027；2. 陕西科技大学 应用化学研究所，陕西 咸阳，712081） |
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| 摘 要： | 提出了计算苯甲醛亚胺、N-苯基亚胺、N-甲基亚胺、N-异丙基亚胺中亚胺基氮原子15N NMR化学位移的经验公式：δcal=δ0n+Δα+Δβ+Δγ+c. 按亚胺基氮原子和碳原子上两类取代基的不同分别结合最小二乘法通过线性回归各得到5种取代基参数，计算结果分别以其化学位移数据为样本点作回归检验，置信度为99.5%，最大误差Δδ≤3.1，大约有95%的15N NMR化学位移计算值的计算误差小于3.0（相对误差小于0.3%）. 初步分析了芳香族亚胺苯环上对位取代基对亚胺基氮原子化学位移的影响.
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| 关 键 词： | 15N NMR 化学位移 取代基效应 亚胺 芳香族亚胺 |
| 收稿时间： | 2008-1-2 |
| 修稿时间： | 2008-3-3 |
Calculation of 15N NMR Chemical Shifts of Imine Groups in Imines |
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| LI Lin-sheng,ZHANG Li-na,LAN Yun-jun,ZHANG Chang-hui.Calculation of 15N NMR Chemical Shifts of Imine Groups in Imines[J].Chinese Journal of Magnetic Resonance,2008,25(3):391-396. |
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| Authors: | LI Lin-sheng ZHANG Li-na LAN Yun-jun ZHANG Chang-hui |
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| Institution: | (1. Zhejiang Provincial Key Laboratory of Leather Engineering, Wenzhou University, Wenzhou 325027, China; 2. Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China) ; |
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| Abstract: | An equation: δcal=δ0n+Δα+Δβ+Δγ+c, for the calculation of 15N chemical shifts of substituted imines was provided. The five substituent parameters were obtained by linear least square regression analysis on the data from four different kinds of imines (PhCH=N-X, RHC=NC6H5, RHC=NCH3 and RHC=N-i-C3H7). The accuracy of the results calculated with the model was checked using 34 15N NMR chemical shifts in 34 substituted imines as a test set. The confidence limit was found to be 99.5%, and the calculating errors for about 95% of the compounds were less than 3.0 (with relative errors of 0.3%). The effects of p-substituent on the chemical shifts of the 15N atoms of aromatic imines were also analyzed. |
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| Keywords: | 15N NMR chemical shift substituent effect imines |
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