Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19F solid state NMR chemical shifts

This contribution compares the results obtained using two different charge models with those of the cluster model, when they are used to take into account the crystalline intermolecular interactions in the calculation of ¹⁹F chemical shifts tensors. The density functional theory (DFT) approach, with the B3LYP gradient corrected exchange correlation functional, was used in the calculations. This method includes electron correlation effects at a reasonable cost and is able to reproduce chemical shifts for a great variety of nuclei with reasonable accuracy. The two charge models used here, GRID and SCREEP, differ in the method applied to determine the point charge distribution that mimics the crystal field in the shielding calculations. The results show that the point charge models offer similar accuracy to the cluster model with a much lower computational cost. © 2002 Elsevier Science B.V. All rights reserved.

Duke Scholars

Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...