Electric field effect on P NMR magnetic shielding.

J Chem Phys

Institute of Organic Chemistry, University of Regensburg, Universitaetstrasse 31, 93053 Regensburg, Germany.

Published: November 2020

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.

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http://dx.doi.org/10.1063/5.0031167DOI Listing

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