NMR Shielding Tensors

NMR Shielding Tensors.

Project Details:

These are two NMR shielding tensors computed for a (8,0) carbon nanotube with a Stone-Wales defect. The defect site is colored to show the heptagon-pentagon pattern of the defect.

The tensors are plotted as polar plots of the function

NMR formula.

with shielding tensor elements 

tensor elements formula.


 

Project Owner:

Dr. Jochen Autschbach - UB Chemistry Department