Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework
- Aucar, Ignacio Agustín
- Gomez, Sergio Santiago
- Giribet, Claudia Gloria
- Aucar, Gustavo Adolfo
DOIAbstract
One of the most influential articles showing the best way to get the absolute values of NMR magnetic shieldings, σ (non-measurables) from both accurate measurements and theoretical calculations, was published a long time ago by Flygare. His model was shown to break down when heavy atoms are involved. This fact motivated the development of new theories of nuclear spin-rotation (SR) tensors, which consider electronic relativistic effects. One was published recently by some of us. In this article we take another step further and propose three different models that generalize Flygare's model. All of them are written using four-component relativistic expressions, though the two-component relativistic SO-S term also appears in one. The first clue...
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