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

Research output: Contribution to journalArticlepeer-review

6 Citations (Web of Science)

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.

Original languageEnglish
Pages (from-to)693-698
Number of pages6
JournalAustralian Journal of Chemistry
Volume73
Issue number8
Early online date22 Jan 2020
DOIs
Publication statusPublished - Aug 2020

Fingerprint

Dive into the research topics of 'Evidence for a Water-Stabilised Ion Radical Complex: Photoelectron Spectroscopy and Ab Initio Calculations'. Together they form a unique fingerprint.

Cite this