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Generation of anionic and cationic iron-dioxygen adducts (FeO2) in the gas phase involves chemical ionization of a mixture of Fe(CO)5 and O2. Neutralization reionization mass spectrometry helps generate neutral FeO2 molecules from the cation or anion. Mass spectrometric techniques help characterize all these adducts. (FeO2)+ exhibits isomerism and the isomers are side-on and end-on complexes. Ab initio calculation help analyze the interconversion and energetics of both isomers, and the side-on complex exhibits higher stability than the end-on complex.