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Palladium(II) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD)

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Abstract

The structural and dynamical properties of Pd2+ in liquid ammonia have been investigated via quantum mechanical charge field molecular dynamics. Similar to the case of aqueous Pd2+, a six-fold coordination polyhedron in the form of a tetrahedrally elongated octahedron is observed with two ligands in axial positions forming an extended first shell. To highlight the difference in solvation between the aqueous and ammonia case a selection based on the angular-radial distribution with respect to the well-known square planar motif was applied also providing a detailed understanding of ligand exchange between the extended first and second shells. All structural properties resulting from this investigation compare well with the available solid-state data of various N-containing complexes. From the dynamical perspective, Pd2+ in liquid ammonia forms a more flexible complex with a higher rate of ligand exchange than that of its aqueous counterpart.

Graphical abstract: Palladium(ii) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD)

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Publication details

The article was received on 27 Apr 2017, accepted on 27 Jun 2017 and first published on 27 Jun 2017


Article type: Paper
DOI: 10.1039/C7DT01548H
Citation: Dalton Trans., 2017, Advance Article
  • Open access: Creative Commons BY-NC license
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    Palladium(II) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD)

    M. Saleh and T. S. Hofer, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT01548H

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