First principles prediction of solid-state NMR parameters
DIPC Seminars
- Speaker
-
Jonathan R. Yates, Oxford University, UK
- When
-
2012/07/09
14:00 - Place
- Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4 (nearby the Facultad de Quimica), Donostia
- Add to calendar
- iCal
(Contact person: Ivo Souza, CFM CSIC-UPV/EHU)
First principles prediction of solid-state NMR parameters.
Nuclear Magnetic Resonance can be a highly sensitive probe of atomic scale
structure and dynamics in the solid-state. In recent years the planewave
pseudopotential approach has been used to compute the key NMR parameters in
diamagnetic solids (magnetic shielding, electric field gradients and indirect
dipolar coupling). I will outline the electronic origins of these NMR
interactions. I will also try to convey the power (and limitations) of modern
solid-state NMR, and the role calculations play in both the development and
interpretation of novel NMR experiments.
I will give particular focus to the indirect dipolar (J) coupling. This
parameterises the electron mediated interaction between two nuclear spins and
so provides direct information on the connectivities between atoms. Even for
moderately heavy atoms it is important to take account of the effects of
special relativity on the valence electrons.