节点文献

取代苯甲酸羧基中的¹⁷O-NMR化学位移研究

Calculation of ¹⁷O-NMR Chemical Shifts of the Carboxylic Groups in Substituted Benzoic Acids

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 LI Lin-sheng 1,2* ,LI Li-dong2,LAN Yun-jun1,XIONG Jing1 (1.Provincial Key Laboratory of Leather of Zhejiang,Wenzhou University,Wenzhou 325027,China; 2.Institute of Applied Chemistry,Shanxi University of Science and Technology,Xianyang 712081,China)

【机构】温州大学浙江省皮革重点实验室；陕西科技大学应用化学研究所陕西咸阳712081；陕西科技大学应用化学研究所；浙江温州325027；陕西咸阳712081；

【摘要】提出了计算取代苯甲酸羧基17O-NMR化学位移的公式δcal(17O)=250.0+Δo+Δm+Δp,通过线性回归法确定了8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%,羧基17O-NMR化学位移计算值与实验值的偏差Δδ全部在2.0以内.更多还原

【Abstract】 An equation: δcal =250.0+Δo+Δm+Δp for calculating ¹⁷O-NMR chemical shifts of the carboxylic groups in substituted benzoic acids was provided. Eight substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured ¹⁷O chemical shifts from 19 substituted benzoic acids 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 100 % of compounds were less than δ 2.0 （relative errors ≤0.2 %）.更多还原