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Electrostatics at the Origin of the Stability of Phosphate-Phosphate Complexes Locked by Hydrogen Bonds

Authors

  • Dr. Ignasi Mata,

    1. Institut de Ciència de Materials de Barcelona (CSIC), Campus UAB, 08193 Bellaterra (Spain)
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  • Prof. Ibon Alkorta,

    1. Instituto de Química Médica (IQM-CSIC), Juan de la Cierva 3, 28006 Madrid (Spain)
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  • Prof. Elies Molins,

    1. Institut de Ciència de Materials de Barcelona (CSIC), Campus UAB, 08193 Bellaterra (Spain)
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  • Prof. Enrique Espinosa

    Corresponding author
    1. Laboratoire de Cristallographie, Résonance Magnétique et Modélisation (UMR 7036), Université de Lorraine, Faculté des Sciences et Technologies, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy (France)
    • Laboratoire de Cristallographie, Résonance Magnétique et Modélisation (UMR 7036), Université de Lorraine, Faculté des Sciences et Technologies, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy (France)
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Abstract

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Stronger than you′d think: Ab initio calculations reveal that hydrogen bonds can lock phosphates into stable gas-phase complexes, showing that hydrogen bonding can overcome anion–anion repulsion. These complexes present a large energetic barrier of dissociation (see picture). The stability of the complexes can be explained in terms of the electrostatic interaction in the hydrogen-bond region.

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