Topological study of intramolecular hydrogen bonding in beta-hydroxyethylperoxy radical and beta-hydroxyethoxy radical along its dissociation pathway.

Abstract

The presence of intramolecular hydrogen bond (IHB) in beta-hydroxyethylperoxy and beta-hydroxyethoxy radicals was investigated using the QTAIM topological study on UB3LYP/6-311++G(2d,2p) charge densities. Only one of the two conformers of beta-hydroxyethylperoxy radical which were previously considered to present IHB displays a bond critical point (BCP… (More)

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