Atomic espionage: J-resolved NMR spectroscopy
Jonathan Yates
Nuclear Magnetic Resonance (NMR) Spectroscopy is a powerful probe of structure and dynamics on an atomic scale. Solution-state NMR is now a routine and established technique in chemistry. For application to extended systems recent years have seen large advances in the technique of solid-state NMR driven by the availability of high-field magnets and the use of sophisticated pulse sequences.
One of the key NMR observables is the chemical shift which gives information on the local environment of an atomic site. Using the planewave / pseudopotential technique and the GIPAW approach [1] chemical shifts can be computed for extended systems and such calculations are now widely applied to interpret solid-state NMR experiments.
A second important NMR observable is the indirect or J coupling. This parameterises the electron mediated interaction between two nuclear spins and so provides direct information on the connectivities between atoms. Recently there has been much experimental interest in using and measuring J-coupling in the solid-state. I will outline our approach to computing J-coupling in solid-state systems[2], and demonstrate its utility in organic and inorganic materials.
Work in collaboration with Sian Joyce (Tyndall National Institute, Ireland) and Chris Pickard (University of St Andrews).
[1] http://www.gipaw.net [2] Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, and Francesco Mauri J. Chem. Phys. 127, 204107 (2007)
