Department of Chemistry , University of California-Davis , Davis , California 95616 , United States.
Department of Chemistry , Oklahoma State University , Stillwater , Oklahoma 74078 , United States.
J Org Chem. 2018 Mar 16;83(6):3220-3225. doi: 10.1021/acs.joc.8b00104. Epub 2018 Feb 26.
Scaling factors are reported for use in predicting F NMR chemical shifts for fluorinated (hetero)aromatic compounds with relatively low levels of theory. Our recommended scaling factors were developed using a curated data set of 52 compounds, with 100 individual F shifts spanning a range of 153 ppm. With a maximum deviation of 6.5 ppm between experimental and computed shifts, or 4% of the range tested, these scaling factors allow for the assignment of chemical shifts to specific fluorines in multifluorinated aromatics. The utility of this approach is highlighted by several structural reassignments.
我们报告了一些比例因子，可用于预测理论水平较低的氟化（杂）芳族化合物的 F NMR 化学位移。我们推荐的比例因子是使用经过精心筛选的 52 种化合物数据集开发的，其中包含 100 个单独的 F 位移，范围为 153 ppm。实验和计算位移之间的最大偏差为 6.5 ppm，或测试范围的 4%，这些比例因子允许对多氟芳烃中的特定氟原子进行化学位移分配。这种方法的实用性通过几个结构重新分配得到了强调。
