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Keld L. Bak

Pictorial representations of molecular response tensors: Nuclear shielding, magnetizability, and polarizability

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  • Aage E. Hansen, Københavns Universitet
  • ,
  • Kurt V. Mikkelsen, Københavns Universitet
  • ,
  • Keld L. Bak

Pictorial representations offer an insight that is often difficult to extract from experimental or numerical data, and assist in the understanding and interpretation of the data. We present a theoretical formulation of tensorial response properties allowing pictorial representations of a broad range of electromagnetic properties. This representation is referred to as response graphs, and visualizes the sign and magnitude of the response for all directions of a perturbing field. We demonstrate that response graphs provide visualization of important features relating properties and structures for three case studies using computed tensor data, namely, the shielding tensor for the heavy nuclei in pyridine, the changes in shielding tensors during intramolecular proton-transfer, and the solvent effect on polarizability, magnetizability, and nuclear shielding. We discuss also the contributions from an antisymmetric shielding tensor component, and show that effects of antisymmetry can be visualized by an ellipsoidal representation of the full shielding tensor, as an alternative to the conventional ellipsoids, which represent only the symmetric part of the tensor.

Original languageEnglish
JournalMagnetic Resonance Review
Pages (from-to)133-162
Number of pages30
Publication statusPublished - 1997
Externally publishedYes

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