Reactions of a hydrogen atom with haloacetates in aqueous solutions: Computational evidence for proton‐coupled electron transfer and competing mechanisms
Mirsada Ćehić,
Ivana Nikšić‐Franjić
Abstract:A computational study of the mechanisms and kinetics of the aqueous reactions of a hydrogen atom with haloacetates is presented. Several mechanisms in the close competition are observed, such as proton‐coupled electron transfer (PCET), hydrogen atom transfer (HAT), and halogen abstraction (XA). Computations predict that dechlorination takes place via PCET mechanisms and not via XA, as stated earlier, while XA is the fastest mechanism for . The reaction rate constants are reasonably well predicted within the th… Show more
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