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RESEARCH ARTICLE
Contents Vol 73(8)

Evidence For a Water-Stabilised Ion Radical Complex: Photoelectron Spectroscopy and Ab Initio Calculations

Timothy R. Corkish A , Christian T. Haakansson A , Allan J. McKinley A and Duncan A. Wild A B
+ Author Affiliations
- Author Affiliations

A School of Molecular Sciences, The University of Western Australia, M310, 35 Stirling Hwy, Crawley, WA 6009, Australia.

B Corresponding author. Email: duncan.wild@uwa.edu.au

Australian Journal of Chemistry 73(8) 693-698 https://doi.org/10.1071/CH19428
Submitted: 3 September 2019  Accepted: 28 October 2019   Published: 22 January 2020

Abstract

A photoelectron spectrum corresponding to an unknown 174 m/z anion complex has been recorded. Initially believed to be I−…CH3CH2OH (173 m/z), the spectrum has been assigned as belonging to that of an I−…H2O…CH3CH2 radical anion complex. The major peaks in the photoelectron spectrum occur at 3.54 eV and 4.48 eV as the 2P3/2 and 2P1/2 spin-orbit states of iodine respectively. Ab initio calculations were performed in order to rationalise the existence of the complex, with all structures converging to a ‘ring-like’ geometry, with the iodide anion bound to both the water molecule as well as a hydrogen of the ethyl radical, with the other hydrogen of water bound to the unpaired electron site of the ethyl. Simulated vertical detachment energies of 3.59 eV and 4.53 eV were found to be in agreement with the experimental results.


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