Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations.
A method to calculate condensed-matter nucleus independent chemical shift maps (NICS maps) from first principles in the framework of density functional theory is presented. I use a pseudopotential plane-wave approach in which the electronic current density and the NICS map are obtained from an inverse Fourier transformation of the induced magnetic field represented in reciprocal space (G space). Due to its intrinsically periodic description, the method is suitable for isolated molecules (by using a supercell technique) and for condensed-phase systems like solids. The periodic NICS method was applied to hydrogen-bonded calixhydroquinone nanotubes, crystalline graphite, and two carbon nanotube systems.
Sebastiani
Daniel
D
Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. sebastia@mpip-mainz.mpg.de