Continuous symmetry analysis of NMR chemical shielding anisotropy

Avital Steinberg, Miriam Karni, David Avnir*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Molecular symmetry is a key parameter which dictates the NMR chemical shielding anisotropy (CSA). Whereas correlations between specific geometrical features of molecules and the CSA are known, the quantitative correlation with symmetry - a global structural feature - has been unknown. Here we demonstrate a CSA/symmetry quantitative relation for the first time: We study how continuous deviation from exact symmetry around a nucleus affects its shielding. To achieve this we employed the continuous symmetry measures methodology, which allows one to quantify the degree of content of a given symmetry. The model case we use for this purpose is a population of distorted SiH 4 structures, for which we follow the 29Si CSA as a function of the degree of tetrahedral symmetry and of square-planar symmetry. Quantitative correlations between the degree of these symmetries and the NMR shielding parameters emerge.

Original languageEnglish
Pages (from-to)8534-8538
Number of pages5
JournalChemistry - A European Journal
Volume12
Issue number33
DOIs
StatePublished - 15 Nov 2006

Keywords

  • Chemical shifts
  • NMR spectroscopy
  • Silicon
  • Symmetry
  • Tensors

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