Is there a trend in inductive effect for different alkyl groups?
We find there to be no significant difference between the inductive effects of four representative alkyl groups as determined by Hirshfeld charge analysis. The use of alkyl group electronegativity values shows no meaningful correlation with the electron-withdrawing/donating ability of the alkyl groups. The <sup>13</sup>C NMR chemical shift diverges significantly from the calculated Hirshfeld charges, and we consider the latter to be a more reliable indicator of charge distribution.
Authors
- Benjamin D. Ward (ORCID: https://orcid.org/0000-0003-1406-5940)
- Colan E. Hughes (ORCID: https://orcid.org/0000-0003-2374-2763)
- Peter J. Knowles (ORCID: https://orcid.org/0000-0003-4657-6331)
- Mark C. Elliott (ORCID: https://orcid.org/0000-0003-0132-0818)
Institutions
- Cardiff University (GB)
Publication Details
- Journal
- RSC Advances
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5ra03716f
- Citations
- 4
- Primary Topic
- Molecular spectroscopy and chirality
- Type
- article
- Field-Weighted Citation Impact
- 3.03
Funders
- Cardiff University
- European Regional Development Fund