Calculations of Phosphorus Nuclear Magnetic Shielding Tensors – Studies on Phosphorus Chalcogen Compounds

Abstract

The nuclear magnetic shieldings (or the NMR chemical shifts) are sensitive probes of the local electronic structure. The shielding tensors, their principal values and their principal axes system, give even more insight into the electronic structure, since they reflect the different interactions between occupied and unoccupied orbitals induced by a magnetic field oriented along the different axes.

Keywords::

• Nuclear Magnetic Shielding Tensors
• Chemical Shift Tensors
• IGLO
• GIAOM
• Phosphorus-Chalcogen Compounds