Dependence of NMR Chemical Shifts Upon CH Bond Lengths of a Methyl Group Involved in a Tetrel Bond

Authors

Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

10-30-2018

Publisher

Elsevier

Volume

714

First Page

1

Creative Commons License

This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.

Last Page

10

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.

Recommended Citation

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