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Continuous Symmetry Analysis of NMR Chemical Shielding Anisotropy

Authors

  • Avital Steinberg,

    1. Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel, Fax: (+972) 2-652-0099
    2. The Lise Meitner Minerva Center for Computational Quantum Chemistry (at the Hebrew University and at the Technion)
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  • Miriam Karni Dr.,

    1. Department of Chemistry, Technion—Israel Institute of Technology, Haifa 32000, Israel
    2. The Lise Meitner Minerva Center for Computational Quantum Chemistry (at the Hebrew University and at the Technion)
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  • David Avnir Prof.

    1. Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel, Fax: (+972) 2-652-0099
    2. The Lise Meitner Minerva Center for Computational Quantum Chemistry (at the Hebrew University and at the Technion)
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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 SiH4 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.

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