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Article
Dependence of NMR Chemical Shifts Upon CH Bond Lengths of a Methyl Group Involved in a Tetrel Bond
Chemical Physics Letters
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
10-30-2018
Publisher
Elsevier
Creative Commons License
Creative Commons Attribution-Noncommercial-No Derivative Works 4.0
Disciplines
Abstract

Four different Lewis acids that might participate in a tetrel bond with a nucleophile (SEt2Me+, NMe4+, SMe2, NMe3) are examined. The NMR chemical shifts of the methyl C and H atoms are calculated as the CH bond lengths are systematically stretched and contracted, in the absence of a base. The C shielding diminishes by roughly 2 ppm for a stretch of 0.01 Å, while that of H drops by only 0.3 ppm. The deshieldings caused purely by the bond length changes are far too small to account for the amounts that are computed when the nucleophile is actually present.

Citation Information
Scheiner, Steve. "Dependence of NMR Chemical Shifts Upon CH Bond Lengths of a Methyl Group Involved in a Tetrel Bond." Chemical Physics Letters, vol. 714, 2018, pp. 1-10. https://doi.org/10.1016/j.cplett.2018.10.069