We present a model for the ab initio calculation of the nuclear magnetic shielding tensors for molecules in liquid crystalline solvents. The electrostatic interactions between the solute and the anisotropic solvent are described within the integral equation formalism (IEF) framework and the shielding tensors are calculated at the density functional theory linked to the gauge invariant atomic orbital (GIAO) approach. The IEF-GIAO approach is tested on the calculation of the shielding tensors for the different nuclei of CH(3)CN and C(6)H(5)NO(2) in positive and negative anisotropic solvents.
|???metadata.dc.ugov.nometipoministero???:||Articolo su rivista|
|Appare nelle tipologie:||1.1 Articolo su rivista|