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Issue 5, 2015
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Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems

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Abstract

The charge-assisted complexes between PH3X+ and PH2X have been analyzed. MP2/aug′-cc-pVTZ calculations were performed and the results were supported by the Quantum Theory of Atoms in Molecules approach and the Natural Bond Orbitals method. It was found that three different configurations could be formed, i.e. those linked through a P⋯P or a P⋯X pnicogen bond and those linked through a P–H⋯P hydrogen bond. The P⋯P configurations are the most stable ones corresponding to the strongest interactions; for all complexes the P⋯P configuration exists, while the P⋯X and P–H⋯P ones are present only for some of them. Different relations between the parameters were found, especially for the P⋯P interactions where there are correlations between the P⋯P distance and the electron density at the P⋯P bond critical point (ρPP) as well as between ρPP and the charge transfer energy.

Graphical abstract: Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems

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Publication details

The article was received on 22 Oct 2014, accepted on 11 Dec 2014 and first published on 11 Dec 2014


Article type: Paper
DOI: 10.1039/C4CP04840G
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 3261-3272
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    Pnicogen and hydrogen bonds: complexes between PH3X+ and PH2X systems

    I. Alkorta, J. Elguero and S. J. Grabowski, Phys. Chem. Chem. Phys., 2015, 17, 3261
    DOI: 10.1039/C4CP04840G

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