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Mechanism of proton exchange with water molecules by NH3 and HF molecules during the formation of ion pairs

  • Physical Chemistry
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Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Abstract

The semiempirical quantum-chemical MNDO/VS-PD method has been used to investigate the mechanism of the formation and dissociation of quaternary ammonium salts in aqueous solution. It is shown that dissociation involving proton exchange with the H2O molecules of the hydration shell has a considerably lower activation barrier than direct proton transfer. The energetic preference for the exchange mechanism arises because the transition state for the synchronous migration of two protons occurs earlier than in the reaction taking place in a single solvent cage.

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Authors and Affiliations

  1. N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow

    A. N. Isaev & Yu. I. Khurgin

Authors
  1. A. N. Isaev
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  2. Yu. I. Khurgin
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 4, pp. 817–822, April, 1991.

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Isaev, A.N., Khurgin, Y.I. Mechanism of proton exchange with water molecules by NH3 and HF molecules during the formation of ion pairs. Russ Chem Bull 40, 716–720 (1991). https://doi.org/10.1007/BF00958560

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  • DOI: https://doi.org/10.1007/BF00958560

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