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Concertedness and solvent effects in multiple proton transfer reactions: The formic acid dimer in solution

  1. Author:
    Kohanoff, J.
    Koval, S.
    Estrin, D. A.
    Laria, D.
    Abashkin, Y.

  2. Author Address

    Kohanoff J Int Ctr Theoret Phys POB 586 I-34014 Trieste Italy Int Ctr Theoret Phys I-34014 Trieste Italy Queens Univ Belfast, Atom Simulat Grp Belfast BT7 1NN Antrim North Ireland Univ Nacl Rosario, Inst Fis Rosario RA-2000 Rosario Argentina Univ Buenos Aires, Fac Ciencias Exactas & Nat, INQUIMAE RA-1428 Buenos Aires DF Argentina Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis RA-1428 Buenos Aires DF Argentina Comis Nacl Energia Atom, Unidad Actividad Quim RA-1429 Buenos Aires DF Argentina NCI, Adv Biomed Comp Ctr, SAIC Frederick, Frederick Canc Res & Dev Ctr Frederick, MD 21702 USA
    1. Year: 2000
  2. Journal: Journal of Chemical Physics
    1. 112
    2. 21
    3. Pages: 9498-9508
  4. Type of Article: Article
  1. Abstract:

    The issue of multiple proton transfer (PT) reactions in solution is addressed by performing molecular dynamics simulations for a formic acid dimer embedded in a water cluster. The reactant species is treated quantum mechanically, within a density functional approach, while the solvent is represented by a classical model. By constraining different distances within the dimer we analyze the PT process in a variety of situations representative of more complex environments. Free energy profiles are presented, and analyzed in terms of typical solvated configurations extracted from the simulations. A decrease in the PT barrier height upon solvation is rationalized in terms of a transition state which is more polarized than the stable states. The dynamics of the double PT process is studied in a low-barrier case and correlated with solvent polarization fluctuations. Cooperative effects in the motion of the two protons are observed in two different situations: when the solvent polarization does not favor the transfer of one of the two protons and when the motion of the two protons is not synchronized. This body of observations is correlated with local structural and dynamical properties of the solvent in the vicinity of the reactant. (C) 2000 American Institute of Physics. [S0021-9606(00)51121-0]. [References: 40]

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