Balandina Alsu, Kalinin Alexei, Mamedov Vakhid, Figadère Bruno, Latypov Shamil
Institute of Organic and Physical Chemistry, Arbuzov str. 8, Kazan 420008, Russia.
Magn Reson Chem. 2005 Oct;43(10):816-28. doi: 10.1002/mrc.1612.
(1)H, (13)C and (15)N NMR chemical shifts for a variety of novel quinoxalines were determined by different 2D methods and were calculated using the GIAO DFT approach. Comparison with experimental data shows good correlations in the case of (1)H, (13)C and (15)N chemical shifts. Different combinations of basis sets were tested. In non-polar solvents quinoxalines exist as dimers owing to strong hydrogen bonding. Calculations for dimers improve the correlation between experiment and theory. Additive empirical methods for estimating chemical shifts have drawbacks and have to be used with a great care for this type of compound.
通过不同的二维方法测定了多种新型喹喔啉的氢、碳-13和氮-15核磁共振化学位移，并使用GIAO密度泛函理论方法进行了计算。与实验数据的比较表明，在氢、碳-13和氮-15化学位移方面存在良好的相关性。测试了不同的基组组合。在非极性溶剂中，由于强氢键作用，喹喔啉以二聚体形式存在。对二聚体的计算提高了实验与理论之间的相关性。用于估计化学位移的加和经验方法存在缺陷，对于这类化合物必须谨慎使用。
