Abstract
An energy-decomposition analysis clarified the physical origins that change in gas-phase unimolecular proton-transfer reactions via ion-neutral complexes of the 2-butanol radical ion and protonated 2-ethoxypropane ion. In the bond cleavage and new bond-formation parts of the reaction coordinates, exchange and polarization energies provide a major source of the attraction. In the ion-neutral complex-formation part of the reaction coordinate, different major attractive sources, dispersion, and electrostatic energies were observed. The physical origins of weak interaction in the ion-neutral complexes were affected by the local charges and distances between the ion moieties and the neutral moieties.
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