Shielding Tensor Calculations

This article provides a brief overview of the progress observed in the methods to calculate shielding since the publication of its original version in the 1996 edition of the Encyclopedia of Nuclear Magnetic Resonance. The introduction is followed by the presentation of several literature cases that show how shielding calculations can be used to elucidate important problems in molecular and electronic structures of organic compounds. The examples presented include calculations of shielding in some of the most common nuclei: 1H, 13C, 15N, 1H, and 17O, as well as a very brief survey of the current state of the art in the calculation of shieldings in transition metal nuclei.

Duke Scholars

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