Controlling and predicting alkyl-onium electronic structure

Towers Tompkins, F. K., Parker, L. G., Fogarty, R. M., Seymour, J. M., Gousseva, E., Grinter, D. C., Palgrave, R. G., Smith, C. D. ORCID: https://orcid.org/0000-0002-5911-5836, Bennett, R. A. ORCID: https://orcid.org/0000-0001-6266-3510, Matthews, R. P. and Lovelock, K. R. J. ORCID: https://orcid.org/0000-0003-1431-269X (2024) Controlling and predicting alkyl-onium electronic structure. Chemical Communications, 60 (77). pp. 10756-10759. ISSN 1359-7345 doi: 10.1039/D4CC03388D

Abstract/Summary

X-ray photoelectron spectroscopy (XPS) and ab initio calculations show that fully alkylated onium cation electronic structure can be tuned using both the alkyl chains and the central onium atom. The key for tuning the central onium atom is methyl versus longer alkyl chains, allowing selection of the optimum cation for a wide range of applications, including catalysis and biocides.