Ab initio molecular orbital calculation with diffuse and Rydberg augmented basis sets indicate that the potential energy curve for MeCl˙– in condensed phases(simulated by curtailing the basis set)is purely dissociative, in contrast to the situation in the gas phase, where the barrier to dissociation is calculated to be 19 kcal mol–1(1 kcal = 4.18 kJ).
T. Clark, J. Chem. Soc., Chem. Commun., 1984, 93 DOI: 10.1039/C39840000093
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