Controlling and predicting alkyl-onium electronic structure

Frances K. Towers Tompkins; Lewis G. Parker; Richard M. Fogarty; Jake M. Seymour; Ekaterina Gousseva; David C. Grinter; Robert G. Palgrave; Christopher D. Smith; Roger A. Bennett; Richard P. Matthews; Kevin R. J. Lovelock

doi:10.1039/D4CC03388D

Controlling and predicting alkyl-onium electronic structure†

Frances K. Towers Tompkins,^a Lewis G. Parker,

^a Richard M. Fogarty,

^b Jake M. Seymour,

^a Ekaterina Gousseva,^a David C. Grinter,

^c Robert G. Palgrave,

^d Christopher D. Smith,^a Roger A. Bennett,

^a Richard P. Matthews

*^e and Kevin R. J. Lovelock

*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry, University of Reading, UK
E-mail: k.r.j.lovelock@reading.ac.uk

^b Department of Chemistry, Imperial College London, UK

^c Diamond Light Source, UK

^d Department of Chemistry, University College London, UK

^e Department of Biosciences, University of East London, UK
E-mail: RMatthews3@uel.ac.uk

Abstract

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.

This article is part of the themed collection: ChemComm 60th Anniversary Collection

Chemical Communications

Controlling and predicting alkyl-onium electronic structure†

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Controlling and predicting alkyl-onium electronic structure

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