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Title

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

AuthorsMata, Ignasi ; Alkorta, Ibon ; Molins, Elies ; Espinosa, Enrique
Issue Date2013
PublisherElsevier
CitationChemical Physics Letters 555: 106- 109 (2013)
AbstractThe effect of the environment on the stability of the (H3PO 4)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. © 2012 Elsevier B.V. All rights reserved.
URIhttp://hdl.handle.net/10261/80771
DOI10.1016/j.cplett.2012.10.073
Identifiersdoi: 10.1016/j.cplett.2012.10.073
issn: 0009-2614
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