Calculations of chemical shieldings: Theory and applications

This article presents a discussion of the origin of the chemical shieldings, which is followed by a rigorous derivation of quantum mechanical formula for their exact calculation and a discussion of the necessary approximations that make these calculations feasible. Comprehensive information on the resources, software and hardware needed for the calculations is given followed by several examples of actual quantum chemical calculations of chemical shieldings. These examples are used to demonstrate how accurate shielding calculations can be used to help the NMR practitioner to solve practical chemical and structural problems. © 2004 Wiley Periodicals, Inc. Concepts Magn Reson Part A 20A: 42–69, 2004.

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