Chemical Shift Tensors – Why Should We Care?

Authors

  • Christopher P. Gordon Department of Chemistry and Applied Biosciences, ETH Zürich Vladimir-Prelog-Weg 1-5, CH-8093 Zürich, Switzerland
  • Christophe Copéret Department of Chemistry and Applied Biosciences, ETH Zürich Vladimir-Prelog-Weg 1-5, CH-8093 Zürich, Switzerland. ccoperet@ethz.ch

DOI:

https://doi.org/10.2533/chimia.2019.252

Keywords:

Chemical shift tensor, Frontier molecular orbitals, Natural chemical shift analysis, Nmr spectroscopy, Reactivity descriptor

Abstract

Chemical shift tensors give valuable insights into the nature and the relative energy of frontier orbitals and their analysis allows for rationalizing the reactivities of molecules. In this article, we point out the principles that allow for the analysis of chemical shift. Through selected, illustrative examples we show how one can relate chemical shift to molecular electronic structure and thus to reactivity.

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Published

2019-04-24

How to Cite

[1]
C. P. Gordon, C. Copéret, Chimia 2019, 73, 252, DOI: 10.2533/chimia.2019.252.