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Tracing environment effects that influence the stability of anion-anion complexes: The case of phosphate-phosphate interactions

Abstract : The effect of the environment on the stability of the (H3PO4)(2), (H2PO4-)(2) and (HPO42-)(2) hydrogen bonded dimers has been explored by the topological analyses of the theoretical electron density and the electrostatic potential. The environment has little effect on the hydrogen-bonding interaction, while it induces a significant one on the Coulombic component of the dimer. The interaction energy is represented in terms of hydrogen-bond and non-hydrogen-bond contributions, being only the latter affected by the charge or the environment. While the non-hydrogen bond contribution dominates the interaction energy in the gas phase, it becomes balanced in a polarizable environment.
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https://hal.univ-lorraine.fr/hal-01520990
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Submitted on : Thursday, May 11, 2017 - 12:15:08 PM
Last modification on : Thursday, February 25, 2021 - 10:00:02 AM

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Ignasi Mata, Ibon Alkorta, Elies Molins, Enrique Espinosa. Tracing environment effects that influence the stability of anion-anion complexes: The case of phosphate-phosphate interactions. Chemical Physics Letters, Elsevier, 2013, 555, pp.106-109. ⟨10.1016/j.cplett.2012.10.073⟩. ⟨hal-01520990⟩

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