Controlling and predicting alkyl-onium electronic structure

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. 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 (methyl versus longer alkyl chains) and the central onium atom.