Prediction of NMR J-coupling in solids with the planewave pseudopotential approach.
We review the calculation of NMR J-coupling in solid materials using the planewave pseudopotential formalism of Density Functional Theory. The methodology is briefly summarised and an account of recent applications is given. We discuss various aspects of the calculations which should be taken into account when comparing results with solid-state NMR experiments including anisotropy and orientation of the J tensors, the reduced coupling constant, and the relation between J and crystal structure.
Yates
Jonathan R
JR
Department of Materials, University of Oxford, Oxford OX1 3PH, UK. jonathan.yates@materials.ox.ac.uk
D016880:Anisotropy; D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D012015:Reference Standards