Modeling NMR Chemical Shift Tensors

  • Sean T. Holmes
  • Robbie J. Iuliucci
Reference work entry


This chapter discusses aspects of modeling NMR chemical shift tensors with electronic structure methods. The uncanny ability of the chemical shift to characterize electronic structure promotes its use in a wide range of fields. Interpreting the link between the structure and the chemical shift tensor hinges on electronic methods to interpret the magnetic shielding phenomenon. By highlighting the modeling steps and key aspects, the discussion gives a general overview of the growing discipline. The chapter focuses on calculations using density functional theory, which is the most widely employed approach for molecules of significant size. Particular attention is given to modeling solid phase structures, with an emphasis on the role of geometry optimizations and computational protocols employed to model lattice structure. Applications are discussed, including the resolution of ambiguous structural features in the field of NMR crystallography, assignments of resonance lines and bands to particular sites within a material, and theoretical insights that can be obtained by benchmark studies of magnetic shielding.


Chemical shift tensor Magnetic shielding tensor Nuclear magnetic resonance Solid-state NMR NMR crystallography Crystal structure Density functional theory Gauge-including atomic orbitals Gauge-including projector augmented wave Geometry optimization Cluster models Plane wave 


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© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Chemistry and BiochemistryUniversity of DelawareNewarkUSA
  2. 2.Department of ChemistryWashington and Jefferson CollegeWashingtonUSA

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