Electric field effect on 31P NMR magnetic shielding

被引：17

作者：

Shenderovich, Ilya G. ^{[1
]}

机构：

[1] Univ Regensburg, Inst Organ Chem, Univ Str 31, D-93053 Regensburg, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 153卷 / 18期

关键词：

CHEMICAL-SHIFT TENSOR; SOLID-STATE NMR; ACID N-OXIDE; HYDROGEN-BOND; THEORETICAL INTERPRETATION; PHOSPHINE OXIDES; PHOSPHORIC-ACIDS; BASIS-SETS; AB-INITIO; COMPLEXES;

D O I：

10.1063/5.0031167

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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-31 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.

引用

页数：6