Shenderovich Ilya G
Institute of Organic Chemistry, University of Regensburg, Universitaetstrasse 31, 93053 Regensburg, Germany.
J Chem Phys. 2020 Nov 14;153(18):184501. doi: 10.1063/5.0031167.
Magnetic shielding depends on molecular structure and noncovalent interactions. This study shows that it is also measurably dependent on the electric field generated by surrounding molecules. This effect has been observed explicitly for P nucleus using the adduct under field approach. The results obtained indicate that the field strength experienced by molecules in crystals consisting of molecules with large dipole moments is similar to that in polar solvents. Therefore, magnetic shielding should explicitly depend on solvent polarity. It is important to note that this effect cannot be reproduced correctly within the polarizable continuum model approach.
磁屏蔽取决于分子结构和非共价相互作用。本研究表明，它还可测量地取决于周围分子产生的电场。使用场下加合物方法已明确观察到磷原子核的这种效应。所得结果表明，由具有大偶极矩的分子组成的晶体中分子所经历的场强与极性溶剂中的场强相似。因此，磁屏蔽应明确取决于溶剂极性。需要注意的是，在可极化连续介质模型方法中无法正确再现这种效应。
